Basis-set optimization for first-principles simulation of liquid water

Santosh Kumar; Patrick K. Schelling

doi:10.1002/qua.21180

Basis-set optimization for first-principles simulation of liquid water

International Journal of Quantum Chemistry ◽

10.1002/qua.21180 ◽

2006 ◽

Vol 107 (3) ◽

pp. 556-566 ◽

Cited By ~ 2

Author(s):

Santosh Kumar ◽

Patrick K. Schelling

Keyword(s):

Liquid Water ◽

First Principles ◽

Set Optimization ◽

Basis Set ◽

Basis Set Optimization

Atomic orbital basis set optimization for ab initio calculations of molecules with hydrogen atoms in strong magnetic fields

The Journal of Chemical Physics ◽

10.1063/1.466430 ◽

1994 ◽

Vol 100 (4) ◽

pp. 2878-2887 ◽

Cited By ~ 37

Author(s):

U. Kappes ◽

P. Schmelcher

Keyword(s):

Magnetic Fields ◽

Ab Initio Calculations ◽

Ab Initio ◽

Atomic Orbital ◽

Set Optimization ◽

Basis Set ◽

Hydrogen Atoms ◽

Strong Magnetic Fields ◽

Orbital Basis ◽

Basis Set Optimization

Localized basis set optimization

Computational Materials Science ◽

10.1016/s0927-0256(99)00026-9 ◽

1999 ◽

Vol 15 (3) ◽

pp. 351-356 ◽

Cited By ~ 2

Author(s):

Keivan Esfarjani ◽

Amir A. Farajian ◽

Yoshiyuki Kawazoe

Keyword(s):

Set Optimization ◽

Basis Set ◽

Basis Set Optimization

Phase space deformation and basis set optimization

Physical Review E ◽

10.1103/physreve.65.026703 ◽

2002 ◽

Vol 65 (2) ◽

Cited By ~ 11

Author(s):

Matthew C. Cargo ◽

Robert G. Littlejohn

Keyword(s):

Phase Space ◽

Set Optimization ◽

Basis Set ◽

Space Deformation ◽

Basis Set Optimization

Electronic structure of crystalline uranium nitrides UN, U2N3and UN2: LCAO calculations with the basis set optimization

Journal of Physics Conference Series ◽

10.1088/1742-6596/117/1/012015 ◽

2008 ◽

Vol 117 ◽

pp. 012015 ◽

Cited By ~ 16

Author(s):

R A Evarestov ◽

A I Panin ◽

A V Bandura ◽

M V Losev

Keyword(s):

Electronic Structure ◽

Set Optimization ◽

Basis Set ◽

Basis Set Optimization

Refined ab initio 6-31G split-valence basis set optimization of the molecular structures of biphenyl in twisted, planar, and perpendicular conformations

Journal of Computational Chemistry ◽

10.1002/jcc.540080714 ◽

1987 ◽

Vol 8 (7) ◽

pp. 1057-1065 ◽

Cited By ~ 55

Author(s):

Günter Häfelinger ◽

Claus Regelmann

Keyword(s):

Ab Initio ◽

Molecular Structures ◽

Set Optimization ◽

Basis Set ◽

Split Valence ◽

Basis Set Optimization ◽

Valence Basis Set

Choice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3

Theoretical Chemistry Accounts ◽

10.1007/s00214-016-1901-1 ◽

2016 ◽

Vol 135 (6) ◽

Cited By ~ 7

Author(s):

Thiago M. Duarte ◽

Prescila G. C. Buzolin ◽

Ieda M. G. Santos ◽

Elson Longo ◽

Julio R. Sambrano

Keyword(s):

Set Optimization ◽

Basis Set ◽

Vibrational Properties ◽

Hybrid Functional ◽

Basis Set Optimization

Gaussian geminal basis set optimization with crude SCF reference state

Chemical Physics Letters ◽

10.1016/0009-2614(77)80320-5 ◽

1977 ◽

Vol 48 (2) ◽

pp. 305-310 ◽

Cited By ~ 30

Author(s):

Ludwik Adamowicz ◽

Andrzej J. Sadlej

Keyword(s):

Reference State ◽

Set Optimization ◽

Basis Set ◽

Basis Set Optimization

Ab initio calculation of excited state energies using basis set optimization and open-shell Møller-Plesset perturbation theory

Chemical Physics Letters ◽

10.1016/0009-2614(96)01038-x ◽

1996 ◽

Vol 262 (1-2) ◽

pp. 59-65 ◽

Cited By ~ 12

Author(s):

V.N. Glushkov ◽

A.Ya. Tsaune

Keyword(s):

Perturbation Theory ◽

Excited State ◽

Ab Initio ◽

Ab Initio Calculation ◽

Open Shell ◽

Set Optimization ◽

Basis Set ◽

Moller Plesset ◽

Basis Set Optimization ◽

Plesset Perturbation Theory

Importance of Atomic-Like Basis Set Optimization for DFT Modelling of Nanomaterials

Bulletin of the South Ural State University series Mathematics Mechanics Physics ◽

10.14529/mmph190206 ◽

2019 ◽

Vol 11 (2) ◽

pp. 44-50

Author(s):

E.V. Anikina ◽

◽

I.A. Balyakin ◽

V.P. Beskachko ◽

◽

...

Keyword(s):

Set Optimization ◽

Basis Set ◽

Dft Modelling ◽

Basis Set Optimization

Orbital-orthogonality constraints and basis-set optimization

Journal of Computational Chemistry ◽

10.1002/jcc.20379 ◽

2006 ◽

Vol 27 (6) ◽

pp. 762-772 ◽

Cited By ~ 8

Author(s):

Fabio E. Penotti

Keyword(s):

Set Optimization ◽

Basis Set ◽

Orthogonality Constraints ◽

Basis Set Optimization