Correlation consistent basis sets. Grant Hill, Shivnath Mazumder, Kirk A.

Apr 15, 2002 · This estimate of the basis set error, is the starting point both for the construction of the correlation consistent basis sets cc-pVXZ [39, 40] and for the basis set extrapolation with respect to Sep 12, 2019 · Detailed study of Jensen’s polarization-consistent vs. Feb 14, 2022 · The segmented basis sets also retain the systematically convergent behavior of the correlation consistent basis sets with MADs within 0. Jun 1, 2001 · For molecules containing second row atoms, unacceptable errors have been found in extrapolating dissociation energies calculated with the standard correlation consistent basis sets to the complete basis set limit. The most accurate sets determined in this way, [5s4p3d2f1g], consistently yield 99% of the correlation energy obtained with the corresponding ANO sets, even though the latter contains 50% more primitive functions and twice as many primitive polarization functions. I. Dolg, and H. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with additional diffuse functions on the higher angular momenta (i. The latter were adjusted to multiconfiguration Dirac–Hartree–Fock data based on the Dirac–Coulomb–Breit Hamiltonian. Dec 10, 2021 · In this work, we revisit Dunning's strategy for construction of correlation-consistent basis sets and examine the relationship between accuracy and numerical stability in periodic settings. Peterson, D. Grant Hill, James A. The coupled-cluster approach with single and double excitations as well as a perturbative treatment of triple excitations (CCSD(T)) was adapted. Jan 9, 2024 · Localized atomic orbitals are the preferred basis set choice for large-scale explicit correlated calculations, and high-quality hierarchical correlation-consistent basis sets are a prerequisite for correlated methods to deliver numerically reliable results. For Aug 30, 2017 · The development of correlation consistent basis sets for the actinide elements (Ac, Np through Lr) has been carried out in the same manner as recently reported for the first few actinide elements. Such basis sets not only demonstrate systematic convergence towards the CBS limit but also respect the design methodology of the correlation consistent basis set framework with regard to keeping the primitive Gaussian functions to a minimum. Atom-centered Gaussian basis sets are most popular in molecular quantum chemistry, 31 where the correlation-consistent basis sets 32 allow systematic convergence to the complete basis set (CBS) limit in correlated calculations. Dec 1, 2003 · New correlation consistent-like basis sets have been developed for the post-d group 13–15 elements (Ga–As, In–Sb, Tl–Bi) employing accurate, small-core relativistic pseudopotentials. The correlation consistent (cc) basis sets are popular in high-accuracy wavefunction based quantum chemistry, partly due to their regular energy convergence characteristics allowing for a systematic pathway for increasing the accuracy of a calculation and enabling convenient complete Feb 1, 2014 · New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K–Fr) and alkaline earth (Ca–Ra May 1, 2023 · Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pVnZ Mar 19, 2004 · The molecular calibration calculations used augmented correlation-consistent valence quadruple-zeta basis sets (aug-cc-vqz) for H (spdf-basis) and O, F (spdfg-basis). Figgen, M. KW - Density Feb 15, 2006 · This communication compares the ability of Dunning’s augmented correlation-consistent pVXZ (X = D, T, Q) basis sets to reproduce experimental spectroscopic bond lengths for a series of group IA metal hydrides M–H (M = H, Li, Na, K), as well as for BeH 2, CH 4, NH 3, H 2 O and HF, with Pople’s 6-311++G(2d,p) triple split-valence basis set. ; Copan, Andreas V. May 12, 2009 · Affiliation 1 Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431. Therefore, it is important to specify which version of the basis set is used for calculations. , additional d-h functions on non-hydrogen atoms and p-g on hydrogen atoms), optimized for Feb 17, 2015 · New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium, showing systematic convergence towards the complete basis set limit. The Journal of Physical Chemistry A 2018 , 122 (9) , 2598-2603. The methodology for developing these basis sets is described, and several examples of the performance and utility of the new sets have been provided. Phys. 4 For sodium Nov 3, 2010 · Correlation consistent basis sets that are suitable for the correlation of the outer-core (n − 1) s p d electrons of the post-d elements Ga–Rn have been developed. 21 The new basis sets are designed as a replacement for the sets that were provided with these ECPs, ensuring that the resulting basis sets follow the Oct 3, 2017 · We have developed a new basis set family, denoted as aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. Jan 24, 2008 · J. Correlation consistent basis sets for accurately describing core–core and core–valence correlation effects in atoms and molecules have been developed for the second row atoms Al–Ar. / Narendrapurapu, Beulah S. It is found that polarization consistent basis sets provide a faster convergence than the correlation consistent basis sets. Two different optimization strategies were investigated, which led to two families of core–valence basis sets when the optimized functions were added to the standard correlation consistent basis sets (cc New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. (KAP) Aug 3, 2016 · The development of correlation consistent basis sets for lanthanide elements has been carried out in a very similar manner as recently reported for the first few actinides. In addition, all-electron triple-zeta quality correlation consistent basis sets are also reported in order to provide calibration for the pseudopotential treatment. In addition, all-electron triple-zeta quality correlation COMPUTATIONAL METHODOLOGY The core–valence basis sets were constructed by adding sets of primitive Gaussian functions to the standard correlation consistent valence basis sets (cc-pVnZ) sets of Dunning and co-workers. Please cite appropriately and feel free to contact me if you can't find them. Introduction. The segmented nature of the seg-cc-pVnZ-PP and seg-cc-pwCVnZ-PP basis sets enables Feb 21, 2015 · New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. These papers focused on the ability of the correlation consistent and other basis sets to Sep 9, 2022 · Correlation consistent basis sets for the second-row elements Al–Ar, denoted cc-pV(n+d)Z-ccECP, have been developed for use with the large-core correlation consistent ECPs of Bennett et al. It is Nov 29, 2011 · For first- and second-row atoms, the basis sets are cc-pVNZ where N=D,T,Q,5,6, (D=double, T=triples, etc. A. Peterson, J. A. KW - Correlation-consistent basis sets. , E-mail: kipeters@wsu. correlation consistent basis sets, cc-pVnZ, where n = D(2), T(3), Q(4), and 5, for the second-row atoms have been used to re-examine the relative energy of the HSO and SOH isomers using Hartree-Fock, coupled cluster with single and double excitation, and coupled Feb 20, 2018 · Two recent papers in this journal called into question the suitability of the correlation consistent basis sets for density functional theory (DFT) calculations, because the sets were designed for correlated methods such as configuration interaction, perturbation theory, and coupled cluster theory. 9, 2013. The cc-pVDZ-F12-wis basis set is contracted to [8s7p5d2f] for the 3d-block, while its ECP counterpart for the 4d and 5d-blocks, cc-pVDZ-PP-F12-wis, is contracted to [6s6p5d2f]. May 28, 2010 · Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pVnZ), augmented valence (aug-cc-pVnZ), core-valence (cc-pCVnZ), and weighted core-valence (cc-pwCVnZ) basis sets. For fitting purposes [23], we used the following values of X =2,3,4,5,and6. 14–18 These sets are akin to the correlation consistent basis sets in that they were constructed in a systematic way, though they were built upon the idea of angular momentum functions decreasing geometrically [i. A least-squares approach has been used to determine multiplicative scaling factors for harmonic vibrational frequencies to facilitate comparison with experimentally observed frequencies. ). Dec 17, 2013 · New sets of all-electron correlation consistent triple- and quadruple-zeta basis sets have been developed for the 5p and 6p elements (In–Xe, Tl–Rn). Feb 7, 2000 · Standard and augmented correlation consistent sextuple zeta (cc-pV6Z and aug-cc-pV6Z) basis sets have been determined for the second-row atoms aluminum through argon. Jul 2, 2009 · The tight d-augmented correlation consistent basis sets, cc-pV(n+d)Z, and std. These complete the series of sets reported previously for Th-U [K. These cases are beyond the scope of the present document. Aug 16, 2023 · 1. Chem. Feb 22, 2024 · The correlation consistent basis sets (cc-pVnZ with n = D, T, Q, 5) for the Ga-Br elements have been redesigned, tuning the sets for use for density functional approximations. H-He, B-Ne Dec 1, 2003 · New correlation consistent-like basis sets have been developed for the post-d group 13-15 elements (Ga-As, In-Sb, Tl-Bi) employing accurate, small-core relativistic pseudopotentials. , ns(n Nov 22, 2001 · The primitive basis sets can be contracted by a general contraction scheme. Peterson; Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar. Sep 15, 1995 · The correlation‐consistent polarized valence basis sets (cc‐pVXZ) for the atoms boron through neon have been extended to treat core and core‐valence correlation effects. The choice of basis set in quantum chemical calculations can have a huge impact on the quality of the results, especially for correlated ab initio methods. Both 3-parameter Feb 21, 2015 · New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Balabanov; Nikolai B. In most cases one obtains lower energies with the noncanonical choices. The following correlation consistent basis sets are Dec 15, 2002 · Correlation consistent basis sets for accurately describing core-core and core-valence correlation effects in atoms and molecules have been developed for the second row atoms Al - Ar. Dec 1, 2003 · A series of correlation consistent basis sets have been developed for the post-d group 16–18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety. edu}, abstractNote = {New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium Feb 4, 2010 · J. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart–Dresden–Bonn (SDB) relativistic pseudopotentials. KW - Clusters. The new sets, denoted cc-pCVnZ-F12 (n=D, T, Q) and aug-cc-pC(F12)VnZ (n=D, T, Q, 5), were developed by augmenting the cc-pVnZ-F12 and … The philosophy behind correlation consistent basis sets. J. This has in particular strong effects on the performance of all programs which use 4-index electron repulsion integrals, for RI-MP2 and RI-CC2 this is partially compensated by the RI-approximation. 35,36 For the atoms aluminum through argon the cc-pV(n + d)Z orbital basis sets were used,30 and the cc-pVnZ-JKFit auxiliary basis sets of Weigend were the starting point for the auxiliary basis set optimization. For the 5p elements, the spin-free Douglas–Kroll–Hess (DKH) Hamiltonian truncated at second order was used, while for the 6p row, DKH3 was employed. Revisions: 6/7/07 - small bug in contracted p functions of cc-pwCV5Z-PP set was fixed. Sets for valence electron correlation (5f6s6p6d), cc - pV nZ - PP and cc - pV nZ - DK3, as well as outer-core correlation (valence + 5s5p5d), cc - pwCV nZ - PP and Dec 4, 2023 · Second-order Møller–Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis sets on correlation energies, for which the complete basis set (CBS) limit can commonly only be obtained via extrapolation techniques Aug 4, 2023 · We present correlation consistent basis sets for explicitly correlated (F12) calculations, denoted VnZ(-PP)-F12-wis (n = D,T), for the d-block elements. Results obtained with polarization consistent basis sets can be further improved by extrapolation. The corresponding contracted sizes for cc-pVTZ(-PP)-F12-wis are Feb 22, 2002 · The convergence of the second-order Møller–Plesset perturbation theory (MP2) correlation energy with the cardinal number X is investigated for the correlation consistent basis-set series cc-pVXZ and cc-pV (X+d) Z. polarization-consistent basis sets (aug-pc-n [28–31]) with in-dex “n” changing from 1 to 4 and the augmented correlation-consistent basis sets aug-cc-pVXZ [2, 11–13]. Mar 28, 2007 · Basis sets following a correlation consistent prescription have also been developed to accompany the new pseudopotentials. Dec 11, 1996 · The series of correlation consistent basis sets has been extended to include the sextuple zeta (cc-pV6Z) basis for the first-row atoms boron through neon. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density f … Feb 1, 1992 · Ab initio calculations have been performed at correlated levels of theory on several hydrocarbons and carbocations in order to investigate the basis net dependence of their computed hydrogenolysis energies, which determine the stabilities of these species relative to H 2 and CH 4 , and from which proton affinities, hydride ion affinities, and isomerization energies may be derived Sep 21, 2004 · The correlation consistent Composite Approach (ccCA) has been made more robust by (a) modifying the basis set used in computing B3LYP equilibrium geometries and harmonic vibrational frequencies so Jan 13, 2023 · The cc-pVnZ-JKFit auxiliary basis sets of Weigend 4 (where the -JKFit suffix indicates these are auxiliary basis sets for use in DF-HF calculations) are commonly used in DF-HF calculations with either the cc-pV(n + d)Z or cc-pVnZ-F12 orbital sets, but these auxiliary bases were not optimized for use with correlation consistent basis sets that Nov 21, 2009 · The CCSD(T)-F12b correlation energy is extrapolated as two distinct parts: CCSD-F12b and (T). Most of these basis sets not commonly found in software packages can be downloaded from our repository. 3,4 The MOLPRO program suite 16,17 was utilized for all the calculations associated with the basis set development. Using these sets, dissociation e But these basis sets employ generalized contractions for which TURBOMOLE is not optimized. Nov 21, 2003 · The total energies, atomization energies, molecular structures, and harmonic vibrational frequencies of SO2 have been determined using the newly revised correlation consistent basis sets, cc-pV(n+d)Z, with n=2–5. The correlation-consistent (cc-pVxZ) basis sets were developed by Dunning and his collaborators [1], [2] to provide basis sets where the number of valence and polarization functions increase systematically in tandem, where the number of polarization basis functions is well matched to the number of valence basis functions, and where the primitive functions are well optimized to Aug 11, 2004 · Using the tight d augmented basis sets, there is little fluctuation in the zero point energy, and fast convergence to a limit, particularly for the cc-pV(n + d)Z basis set series, where there is a difference of 0. Aug 4, 2023 · cc-pVnZ-F12 (n = D, T, Q) basis sets by Peterson and co-workers,21,22 and the work of Martin and co-workers on the optimization of cc-pV5Z-F12 basis sets11,23 and their augmented variants,24 systematic investigations on d-block elements have only begun recently, with Shaw and Hill presenting correlation consistent basis sets for valence and Sep 7, 2014 · New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga-Rn have been optimized for use in explicitly correlated F12 calculations. 21,22 The orbitals from the HF calculations below were fully symmetry equivalenced, which generally required a Dec 10, 2021 · As an example, we generate double-, triple-, and quadruple-zeta correlation-consistent Gaussian basis sets for periodic calculations with Goedecker-Teter-Hutter (GTH) pseudopotentials. The Th and U atoms}, author = {Peterson, Kirk A. Please find out whether your basis set should use pure angular momentum or Cartesian functions! May 1, 2009 · correlation consistent basis sets from double to quintuple-zeta have also been developed in this work for use with the new pseudopotentials. The impact of the additional tight d functions on the energies, structures, and frequencies as well as the convergence of these quantities to the complete basis set (CBS) limit is style basis sets are often employed since they are often not demanding, and widely available in commercial packages, however, they are often out-performed by other basis sets at similar computational cost. Correlation consistent basis sets for the alkali and alkaline earth metals Li, Be, Na, and Mg have been optimized for use with explicitly correlated F12 methods and results comparable to conventional CCSD(T) quintuple-zeta, which are near the complete basis set limits for these molecules. 7 February 2010; 132 (5): 054108. The 'cc-p', stands for 'correlation-consistent polarized' and the 'V' indicates they are valence-only basis sets. Apr 15, 2002 · Recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus are reviewed and a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets are utilized. 142 … basis sets, with BFGS (using numerical gradients) or Nelder–Mead simplex algorithms employed in the optimization. Each function in a shell contributes very similar amounts of correlation energy in an atomic calculation. In: Journal of Chemical Theory and Computation, Vol. Grant Hill, Shivnath Mazumder, Kirk A. KW - Coupled cluster theory. While the CCSD-F12b extrapolations with smaller basis sets are statistically less accurate than those of the MP2-F12 correlation energies, this is presumably due to the slower basis set convergence of the CCSD-F12b method compared to MP2-F12. In addition, all-electron triple-zeta quality correlation Sep 1, 2005 · We present correlation consistent basis sets for explicitly correlated (F12) calculations, denoted VnZ(-PP)-F12-wis (n = D,T), for the d-block elements. The use Sep 8, 1995 · The use of general con- tracted basis functions has increased greatly because of two recent developments, the introduction of atomic natural orbital basis sets given by AlmlBf and Taylor [3] and correlation-consistent basis sets by Dunning [4], both of which are designed specifically to be effective in correlated treatments. 01 kcal/mol upon increasing the Aug 14, 2019 · The cc-pV(n+d)Z correlation consistent basis sets of double- through quintuple-ζ quality for the atoms Al-Ar have been modified for use with density functional theory (DFT). Using the correlation consistent basis sets, we have calculated the spectroscopic constants of NZ and HF for several commonly used methods. ; Richardson, Nancy A. These basis set Dec 17, 2013 · New sets of all-electron correlation consistent triple- and quadruple-zeta basis sets have been developed for the 5p and 6p elements (In–Xe, Tl–Rn). Nov 5, 2005 · Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet?. Sets for valence electron correlation (5f6s6p6d), cc - pV nZ - PP and … correlation consistent basis sets from double to quintuple-zeta have also been developed in this work for use with the new pseudopotentials. For the 5p elements, the spin-free Douglas–Kroll–Hess (DKH) Hamiltonian truncated at second Dec 15, 2002 · Correlation consistent basis sets for accurately describing core–core and core–valence correlation effects in atoms and molecules have been developed for the second row atoms Al–Ar. This article provides an overview of the development of Gaussian basis sets for molecular calculations, with a focus on four popular families of modern atom-centered, energy-optimized bases: atomic natural orbital, correlation consistent Sep 21, 2010 · Correlation consistent basis sets for the alkali and alkaline earth metals Li, Be, Na, and Mg have been optimized for use with explicitly correlated F12 methods. Correlation consistent basis sets have been optimized for accurately describing core-core and core-valence correlation effects with explicitly correlated F12 methods. et al. Feb 24, 2015 · For these reasons, we have elected to construct new, non-relativistic all-electron correlation consistent basis sets for the 5p elements. 6 All calculations pertaining to the basis set development utilized the molpro suite of ab initio programs. Nov 15, 2000 · We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga–Kr and In–Xe. This also impacted the other tight correlating functions of this basis. The resulting cc-pVmZ-DK sets (m = T, Q) are designed to correlate the valence ns and np Apr 23, 2009 · Full series of correlation consistent basis sets from double to quintuple-zeta have also been developed in this work for use with the new pseudopotentials. Decades of studies have shown that Gaussian basis sets are compact and fast convergent to the complete basis set limit for chemical applications, especially in correlated wave function calculations. This is a bibliography that describes the development of the correlation consistent family of basis sets. ) functions. We find that limiting the number of primitive functions avoids the appearance of problematic small exponents while still providing smooth convergence to Feb 8, 2022 · The segmented basis sets also retain the systematically convergent behavior of the correlation consistent basis sets with MADs within 0. The harmonic frequencies were calculated using several of the most popular quantum chemical methods (HF, MP2, and B3LYP) and the correlation consistent family of basis sets (cc-pVxZ and aug-cc-pVxZ, where x Jan 15, 1989 · Correlation consistent sets are given for all of the atoms considered. 2,8 The exponents for the augmenting functions were optimized in singles and doubles configuration interaction ~CISD May 7, 2021 · Auxiliary basis sets, which are functions to be used in approximations to the two-electron, four-center integrals, such as resolution-of-the-identity and density-fitting, have also been reported to be constructed based on the concept of correlation consistent basis sets [135, 136]. On the other hand, correlation consistent basis sets are widely available and Feb 21, 2015 · @article{osti_22416137, title = {Correlation consistent basis sets for actinides. The cardinal numbers used with the latter basis sets were D, T, Q,5,and 6. 61 kcal mol-1 with respect to the generally contracted basis for properties extrapolated to the complete basis set limit. References: K. Correlation consistent basis sets for the alkali and alkaline earth metals Li, Be, Na, and Mg have been Mar 10, 2009 · Auxiliary basis sets for use in density fitting second-order Møller-Plesset perturbation theory and other correlated ab initio methods have been developed for the 4d transition metal elements Y-Tc and Rh-Pd (sets for Ru, Ag, and Cd are already available), to be used in conjunction with the correlation consistent basis sets with The basis functions are often chosen to be atom-centered Gaussian-type orbitals, and the correpsonding basis set is called Gaussian basis set. These range in size from cc-pVDZ-PP to cc-pV5Z-PP and also include sets for 4s4p correlation (cc-pwCVDZ-PP through cc-pwCV5Z-PP), as well as those with extra diffuse functions (aug-cc-pVDZ-PP, etc. Platts; Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3 d elements Sc–Zn. The basis sets are also re-contracted for Douglas–Kroll scalar relativistic calculations and are Feb 21, 2015 · New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the . Correlation Consistent Basis Sets: The Transition Metals Y - Pd . 15 kcal/mol upon increasing the basis set from double to triple zeta, and a difference of only 0. These include orbital basis sets for valence-only (denoted cc-pVnZ-F12) and core-valence (cc-pCVnZ-F12) correlation, along with compact co … Feb 28, 2015 · In this work, the correlation consistent family of Gaussian basis sets has been expanded to include all-electron basis sets for In-Xe. Steps to redesign these basis sets for an improved correlation energy recovery and efficiency include truncation of higher angular momentum functions, recontraction of basis set coefficients, and reoptimization of basis Nov 15, 2009 · The equilibrium internuclear separation, harmonic frequency, dissociation energy and potential energy curve (PEC) of the HBr(X 1 Σ +) molecule have been investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with the correlation-consistent quintuple basis set augmented with diffuse functions, aug-cc-pV5Z Feb 1, 2014 · Abstract New sets of all-electron correlation consistent triple- and quadruple-zeta basis sets have been developed for the 5p and 6p elements (In–Xe, Tl–Rn). 33 36 However, the properties that dene a good basis set for molecules are not the same as those for periodic solids. Stoll, J. Cartesian Functions: The Pople 6-31G* basis is defined for 6 Cartesian -type functions, whereas the Dunning correlation-consistent basis sets are defined for pure angular momentum (5d, 7f, etc. Specifically, we find that limiting the number of primitive functions avoids the appearance of problematic small exponents while still providing smooth We find deviations among the basis sets of as large as 22 millihartrees. These new sets, denoted by cc-pwCVXZ-PP (X = D, T, Q, 5) ⁠, are based on the previously reported cc-pVXZ-PP sets that were built in conjunction with accurate small-core relativistic pseudopotentials (PPs) and designed only for Correlation Consistent Basis Sets. Validation calculations on a variety of third-row and fourth-row diatomics Aug 9, 2019 · This prior concern is what led Jensen to develop a family of basis sets called the polarization consistent basis sets (pc-n) which were designed explicitly for DFT methods. The cc-pVDZ-F12-wis basis set is contracted Feb 22, 2022 · In this work, we revisit Dunning’s strategy for construction of correlation-consistent basis sets and examine the relationship between accuracy and numerical stability in periodic settings. 126, 124101 (2007). Balabanov a) Department of Chemistry, Washington State Correlation consistent basis sets are built up by adding shells of functions to a core set of atomic Hartree-Fock functions. A series of correlation consistent basis sets have been developed for the post-d group 16 –18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety. Pure Angular Momentum vs. e. Investigating the Effects of Basis Set on Metal–Metal and Metal–Ligand Bond Distances in Stable Transition Metal Carbonyls: Performance of Correlation Consistent Basis Sets with 35 Density Functionals. 61 kcal mol −1 with respect to the generally contracted basis for properties extrapolated to the complete basis set limit. Aug 18, 2005 · All-electron correlation consistent basis sets for the 3 d elements Sc–Zn Nikolai B. Jul 22, 2011 · Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, cc-pwCVnZ-PP, aug-cc-pVnZ-PP, and aug-cc-pwCVnZ-PP orbital basis sets (used Feb 22, 2024 · The correlation consistent basis sets (cc-pVnZ with n = D, T, Q, 5) for the Ga–Br elements have been redesigned, tuning the sets for use for density functional approximations. Aug 28, 2017 · New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. Dunning’s correlation-consistent basis set families performance on the extrapolation of raw and counterpoise-corrected interaction energies of water dimer using coupled cluster with single, double, and perturbative correction for connected triple excitations (CCSD(T)) in the complete basis set (CBS) limit are reported. iz ui ng qb kd fw df ny pu ub