basis set optimization Latest Research Papers

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

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

Bond functions in CEPA-PNO computations of electronic structure. Basis set optimization studies in N2H2. Application to ozone and the stability of the bound cyclic conformer of O3

International Journal of Quantum Chemistry ◽

10.1002/qua.560120825 ◽

2009 ◽

Vol 12 (S11) ◽

pp. 207-213 ◽

Cited By ~ 1

Author(s):

Peter G. Burton

Keyword(s):

Electronic Structure ◽

Set Optimization ◽

Basis Set ◽

Bond Functions ◽

The Stability ◽

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

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

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

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

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

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

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

basis set optimization
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

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

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

Bond functions in CEPA-PNO computations of electronic structure. Basis set optimization studies in N2H2. Application to ozone and the stability of the bound cyclic conformer of O3

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

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

Orbital-orthogonality constraints and basis-set optimization

Phase space deformation and basis set optimization

Localized basis set optimization

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

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

Export Citation Format

basis set optimizationRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

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

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

Bond functions in CEPA-PNO computations of electronic structure. Basis set optimization studies in N2H2. Application to ozone and the stability of the bound cyclic conformer of O3

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

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

Orbital-orthogonality constraints and basis-set optimization

Phase space deformation and basis set optimization

Localized basis set optimization

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

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

basis set optimization
Recently Published Documents