General contraction of Gaussian basis sets. II. Atomic natural orbitals and the calculation of atomic and molecular properties

Jan Almlöf; Peter R. Taylor

doi:10.1063/1.458458

General contraction of Gaussian basis sets. II. Atomic natural orbitals and the calculation of atomic and molecular properties

The Journal of Chemical Physics ◽

10.1063/1.458458 ◽

1990 ◽

Vol 92 (1) ◽

pp. 551-560 ◽

Cited By ~ 84

Author(s):

Jan Almlöf ◽

Peter R. Taylor

Keyword(s):

Molecular Properties ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Natural Orbitals ◽

General Contraction ◽

Atomic Natural Orbitals

General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms

The Journal of Chemical Physics ◽

10.1063/1.451917 ◽

1987 ◽

Vol 86 (7) ◽

pp. 4070-4077 ◽

Cited By ~ 901

Author(s):

Jan Almlöf ◽

Peter R. Taylor

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Natural Orbitals ◽

General Contraction ◽

Atomic Natural Orbitals

Contracted basis sets for electrical property calculations derived from Second-order Møller-Plesset theory atomic natural orbitals

Theoretical Chemistry Accounts ◽

10.1007/s002140000149 ◽

2000 ◽

Vol 104 (5) ◽

pp. 385-391

Author(s):

Anthony J. Russell ◽

Mark A. Spackman

Keyword(s):

Electrical Property ◽

Second Order ◽

Basis Sets ◽

Natural Orbitals ◽

Atomic Natural Orbitals ◽

Moller Plesset

Contracted Gaussian basis sets for Douglas–Kroll–Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties

The Journal of Chemical Physics ◽

10.1063/1.3072360 ◽

2009 ◽

Vol 130 (6) ◽

pp. 064108 ◽

Cited By ~ 101

Author(s):

F. E. Jorge ◽

A. Canal Neto ◽

G. G. Camiletti ◽

S. F. Machado

Keyword(s):

Relativistic Effects ◽

Molecular Properties ◽

Basis Sets ◽

Gaussian Basis Sets

The propagation of basis-set error and geometry optimization inab initio calculations. II. Correlation between the balance of Gaussian basis sets and calculated molecular properties

Journal of Computational Chemistry ◽

10.1002/jcc.540040405 ◽

1983 ◽

Vol 4 (4) ◽

pp. 482-487 ◽

Cited By ~ 8

Author(s):

Paul G. Mezey ◽

Ernst -C. Hass

Keyword(s):

Geometry Optimization ◽

Molecular Properties ◽

Basis Set ◽

Basis Sets ◽

Gaussian Basis Sets

Extrapolation of Atomic Natural Orbitals of basis set to complete basis set limit

Acta Chimica Slovaca ◽

10.1515/acs-2017-0026 ◽

2017 ◽

Vol 10 (2) ◽

pp. 159-164

Author(s):

Jaroslav Granatier

Keyword(s):

Electron Correlation ◽

Quantitative Agreement ◽

Basis Set ◽

Basis Sets ◽

Natural Orbitals ◽

Benchmark Data ◽

Complete Basis ◽

Complete Basis Set ◽

Complete Basis Set Limit ◽

Atomic Natural Orbitals

AbstractRelativistic Atomic Natural Orbitals (ANO-RCC) are extrapolated to the complete basis set limit. ANO-RCC-VXZP (X = D, T, Q) basis sets were extrapolated using standard extrapolation techniques. Five noncovalent complexes, characterized by hydrogen, dispersion and halogen interactions, were chosen. Accurate description of the studied complexes is allowed only after the inclusion of electron correlation and large basis sets which have to include polarization and diffuse functions. Results are in quantitative agreement with the benchmark data obtained by standard aug-cc-pVXZ-DK (X = D, T, Q) basis sets considering chemical accuracy of ±1 kcal/mol.

Systematic construction of complementary auxiliary basis sets from and for atomic natural orbitals

Molecular Physics ◽

10.1080/00268976.2013.829926 ◽

2013 ◽

Vol 111 (16-17) ◽

pp. 2585-2593

Author(s):

Michael E. Harding ◽

Wim Klopper

Keyword(s):

Basis Sets ◽

Natural Orbitals ◽

Systematic Construction ◽

Atomic Natural Orbitals

Coupled-cluster based basis sets for valence correlation calculations. New primitives, frozen atomic natural orbitals, and basis sets from double to hextuple zeta for atoms H, He, and B–Ne

The Journal of Chemical Physics ◽

10.1063/1.5039741 ◽

2018 ◽

Vol 149 (6) ◽

pp. 064105 ◽

Cited By ~ 2

Author(s):

Daniel Claudino ◽

Rodney J. Bartlett

Keyword(s):

Basis Sets ◽

Coupled Cluster ◽

Natural Orbitals ◽

Atomic Natural Orbitals

Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H2O

Chemical Physics Letters ◽

10.1016/0009-2614(84)85642-0 ◽

1984 ◽

Vol 105 (2) ◽

pp. 167-170 ◽

Cited By ~ 7

Author(s):

Ludwik Adamowicz ◽

Rodney J. Bartlett

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Generation Procedure

Augmented Gaussian basis sets of triple and quadruple zeta valence quality for the atoms H and from Li to Ar: Applications in HF, MP2, and DFT calculations of molecular dipole moment and dipole (hyper)polarizability

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.02.003 ◽

2007 ◽

Vol 810 (1-3) ◽

pp. 103-111 ◽

Cited By ~ 57

Author(s):

P.A. Fantin ◽

P.L. Barbieri ◽

A. Canal Neto ◽

F.E. Jorge

Keyword(s):

Dipole Moment ◽

Dft Calculations ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

Quadruple Zeta

Non-empirical calculations on diatomic transition metals. I. An investigation of various orbital contraction schemes of gaussian basis sets on the SCF level for Zn2

Chemical Physics Letters ◽

10.1016/0009-2614(77)80364-3 ◽

1977 ◽

Vol 50 (3) ◽

pp. 451-454 ◽

Cited By ~ 5

Author(s):

Hans-Herber Schmidtke ◽

Andreas Wolf

Keyword(s):

Transition Metals ◽

Basis Sets ◽

Gaussian Basis Sets