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Physical Chemistry Chemical Physics, ISSN 1463-9076, 2006, Volume 8, Issue 9, pp. 1057 - 1065
A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary... 
AUXILIARY BASIS-SETS | ATOMS LI | APPROXIMATIONS | ZETA VALENCE QUALITY | EXPANSIONS | PARALLEL COMPUTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENERGY CALCULATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS
Journal Article
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 01/2013, Volume 113, Issue 1, pp. 21 - 34
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 09/2005, Volume 7, Issue 18, pp. 3297 - 3305
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2008, Volume 128, Issue 8, pp. 084102 - 084102-12
Correlation consistent basis sets have been optimized for use with explicitly correlated F12 methods. The new sets, denoted cc - pV n Z - F 12 ( n = D , T , Q... 
AUXILIARY BASIS-SETS | PERTURBATION-THEORY | MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GTO BASIS-SETS | ZETA BASIS-SETS | CORRELATION ENERGIES | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE THEORY | CORE-VALENCE
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2016, Volume 12, Issue 3, pp. 1148 - 1156
Improved versions of the segmented all-electron relativistically contracted (SARC) basis sets for the lanthanides are presented. The second-generation SARC2... 
AUXILIARY BASIS-SETS | ENERGY | APPROXIMATION | ZETA VALENCE QUALITY | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | STATE PERTURBATION-THEORY | IMPLEMENTATION | CHEMISTRY, PHYSICAL | ATOMS | HAMILTONIANS | DENSITY-FUNCTIONAL THEORY | Orbitals | Construction | Fittings | Correlation | Lanthanides | Mathematical analysis | Eigenvalues | Spin-orbit interactions
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2007, Volume 127, Issue 5, p. 054102
A solution to the long-standing problem of developing numerically stable optimized effective potential (OEP) methods based on Gaussian basis sets is presented... 
AUXILIARY BASIS-SETS | PERTURBATION-THEORY | CORRELATED MOLECULAR CALCULATIONS | KINETIC-ENERGY DENSITY | ORBITAL ENERGIES | SEMICONDUCTORS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EXACT EXCHANGE | DENSITY-FUNCTIONAL THEORY | GENERALIZED GRADIENT APPROXIMATION | CHARGE
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 08/2019, Volume 21, Issue 30, pp. 16658 - 16664
We present property-tailored all-electron relativistic Karlsruhe basis sets for the elements hydrogen to radon. The modifications described herein use at most... 
AUXILIARY BASIS-SETS | FITTING BASIS-SETS | ATOMS LI | VALENCE QUALITY | GROUND-STATE | QUADRUPLE-ZETA | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | ACCURACY
Journal Article
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 08/2017, Volume 13, Issue 8, pp. 3696 - 3705
Segmented contracted Gaussian basis sets optimized at the one-electron exact two-component (X2C) level - including a finite size model for the nucleus - are... 
AUXILIARY BASIS-SETS | ANO BASIS-SETS | PSEUDOPOTENTIALS | QUADRUPLE-ZETA | KR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TRANSITION-METAL ATOMS | 6P ELEMENTS | CHEMISTRY, PHYSICAL | DOUGLAS-KROLL APPROXIMATION | XE | GAUSSIAN-BASIS SETS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2010, Volume 132, Issue 5, p. 054108
Correlation consistent basis sets have been optimized for accurately describing core-core and core-valence correlation effects with explicitly correlated F12... 
AUXILIARY BASIS-SETS | ALUMINUM | BORON | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CONVERGENCE | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE THEORY | ARGON | WATER
Journal Article