Material-Specific Optimization of Gaussian Basis Sets against Plane Wave Data

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00491 ◽

2021 ◽

Vol 17 (9) ◽

pp. 5611-5622

Author(s):

Yanbing Zhou ◽

Emanuel Gull ◽

Dominika Zgid

Keyword(s):

Gaussian Basis Sets ◽

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Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory

The Journal of Chemical Physics ◽

10.1063/1.1467901 ◽

2002 ◽

Vol 116 (18) ◽

pp. 7795-7805 ◽

Author(s):

László Füsti-Molnar ◽

Peter Pulay

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Gaussian Basis Sets ◽

Molecular Integrals ◽

Molecular Electronic Structure

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A study of H+H2 and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with plane wave and Gaussian basis sets

The Journal of Chemical Physics ◽

10.1063/1.2735296 ◽

2007 ◽

Vol 126 (19) ◽

pp. 194105 ◽

Author(s):

W. A. Al-Saidi ◽

Henry Krakauer ◽

Shiwei Zhang

Keyword(s):

Monte Carlo ◽

Quantum Monte Carlo ◽

Auxiliary Field ◽

Gaussian Basis Sets

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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 ◽

Author(s):

Ludwik Adamowicz ◽

Rodney J. Bartlett

Keyword(s):

Gaussian Basis Sets ◽

Generation Procedure

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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 ◽

Author(s):

P.A. Fantin ◽

P.L. Barbieri ◽

A. Canal Neto ◽

F.E. Jorge

Keyword(s):

Dipole Moment ◽

Dft Calculations ◽

Gaussian Basis Sets ◽

Molecular Dipole ◽

Molecular Dipole Moment ◽

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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 ◽

Author(s):

Hans-Herber Schmidtke ◽

Andreas Wolf

Keyword(s):

Transition Metals ◽

Gaussian Basis Sets

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Small gaussian basis sets for AB initio calculations on large molecules

Chemical Physics Letters ◽

10.1016/0009-2614(79)80477-7 ◽

1979 ◽

Vol 63 (1) ◽

pp. 145-150 ◽

Author(s):

E.L. Mehler ◽

C.H. Paul

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gaussian Basis Sets ◽

Large Molecules

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Universal Gaussian basis sets for an optimum representation of Rydberg and continuum wavefunctions

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/22/14/007 ◽

1989 ◽

Vol 22 (14) ◽

pp. 2223-2240 ◽

Author(s):

K Kaufmann ◽

W Baumeister ◽

M Jungen

Keyword(s):

Gaussian Basis Sets

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Generalized Hylleraas-Gaussian basis sets applied to the variational treatment of two-electron atoms

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)66:4<287::aid-qua5>3.0.co;2-r ◽

1998 ◽

Vol 66 (4) ◽

pp. 287-300 ◽

Author(s):

A. Flores-Riveros

Keyword(s):

Gaussian Basis Sets ◽

Variational Treatment

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Relativistic Gaussian basis sets for the elements K - Uuo

Theoretical Chemistry Accounts ◽

10.1007/s002140000209 ◽

2001 ◽

Vol 105 (3) ◽

pp. 252-258 ◽

Author(s):

Knut Faegri Jr

Keyword(s):

Gaussian Basis Sets

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Kinetically balanced geometric Gaussian basis sets for relativistic atoms

The Journal of Chemical Physics ◽

10.1063/1.459110 ◽

1990 ◽

Vol 93 (3) ◽

pp. 1829-1833 ◽

Author(s):

A. K. Mohanty ◽

E. Clementi

Keyword(s):

Gaussian Basis Sets

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