scholarly journals Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis sets

2008 ◽  
Vol 29 (9) ◽  
pp. 1408-1422 ◽  
Author(s):  
Pablo Echenique ◽  
José Luis Alonso
Keyword(s):  
General Framework ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Split Valence

ChemInform Abstract: SELF-CONSISTENT MOLECULAR-ORBITAL METHODS. 22. SMALL SPLIT-VALENCE BASIS SETS S FOR SECOND-ROW ELEMENTS

1982 ◽  
Vol 13 (34) ◽  
Author(s):  
M. S. GORDON ◽  
J. S. BINKLEY ◽  
J. A. POPLE ◽  
W. J. PIETRO ◽  
W. J. HEHRE
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Self Consistent ◽  
Split Valence

scholarly journals Property-Optimized Gaussian Basis Sets for Lanthanides

2021 ◽  
Author(s):  
Dmitrij Rappoport
Keyword(s):  
Basis Set ◽  
Oxidation States ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Test Set ◽  
Valence Basis Sets ◽  
Triple Zeta ◽  
Lanthanide Atoms ◽  
Split Valence ◽  
Quadruple Zeta

Property-optimized Gaussian basis sets of split-valence, triple-zeta and quadruple-zeta valence quality are developed for the lanthanides Ce–Lu for use with small-core relativistic effective core potentials. They are constructed in a systematic fashion by augmenting def2 orbital basis sets with diffuse basis functions and minimizing negative static isotropic polarizabilities of lanthanide atoms with respect to basis set exponents within the unrestricted Hartree–Fock method. The basis set quality is assessed using a test set of 70 molecules containing the lanthanides in their common oxidation states and f electron occupations. 5d orbital occupation turns out to be the determining factor for the basis set convergence of polarizabilities in lanthanide atoms and the molecular test set. Therefore, two series of property-optimized basis sets are defined. The augmented def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets balance the accuracy of polarizabilities across lanthanide oxidation states. The relative errors in atomic and molecular polarizability calculations are ≤8% for augmented split-valence basis sets, ≤2.5% for augmented triple-zeta valence basis sets, and ≤1% for augmented quadruple-zeta valence basis sets. In addition, extended def2-TZVPPDD and def2-QZVPPDD are provided for accurate calculations of lanthanide atoms and neutral clusters. The property-optimized basis sets developed in this work are shown to accurately reproduce electronic absorption spectra of a series of LnCp'3- complexes (Cp' = C5H4SiMe3, Ln = Ce–Nd, Sm) with time-dependent density functional theory.

Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements

1982 ◽  
Vol 104 (10) ◽  
pp. 2797-2803 ◽  
Author(s):  
Mark S. Gordon ◽  
J. Stephen Binkley ◽  
John A. Pople ◽  
William J. Pietro ◽  
Warren J. Hehre
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Self Consistent ◽  
Split Valence

Performance of Density Functionals with Small Split Valence Basis Sets†

2004 ◽  
Vol 108 (15) ◽  
pp. 2904-2911 ◽  
Author(s):  
Edward N. Brothers ◽  
Kenneth M. Merz
Keyword(s):  
Basis Sets ◽  
Density Functionals ◽  
Valence Basis Sets ◽  
Split Valence

Estimation Of The 79Br Nqr Frequencies Of Bromo-Containing Molecules Using Ab Initio Calculations At Different Levels

2003 ◽  
Vol 58 (7-8) ◽  
pp. 475-480 ◽  
Author(s):  
Valentin P. Feshin ◽  
Dmitry B. Shlyapnikov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Satisfactory Agreement ◽  
Basis Sets ◽  
Mp2 Calculations ◽  
Valence Basis Sets ◽  
Rhf Calculations ◽  
79Br Nqr ◽  
Split Valence ◽  
Different Levels

Ab initio calculations of bromo-containing molecules on the RHF, B3LYP and MP2 levels and 6−31G(d), 6−31+G(d), 6−311G(d) and 6311+G(d) basis sets were executed. They were used to estimate the 79Br NQR frequencies of these molecules. A satisfactory agreement between experimental and estimated NQR frequencies is obtained for the sum of populations of 13p- and 14p-components of the Br atom valence p-orbitals obtained from the RHF, B3LYP and MP2 calculations (particularly from RHF calculations) with the split valence basis sets 6−311G(d) and 6−311+G(d). The agreement between the experimental and estimated NQR frequencies is worse for the populations of the 9p-components of the Br atom valence p-orbitals obtained from these calculations with the basis sets 6−31G(d) and 6−31+G(d). An analogous conformity was not obtained using the populations of other components of the Br atom valence p-orbitals or their total populations obtained from all above-mentioned calculations.

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