On the relative importance of core and valence shell representations in the calculation of conformational energies using small Gaussian basis sets

Paul G. Mezey; Ch. V. S. Ramachandra Rao

doi:10.1002/jcc.540010205

On the relative importance of core and valence shell representations in the calculation of conformational energies using small Gaussian basis sets

Journal of Computational Chemistry ◽

10.1002/jcc.540010205 ◽

1980 ◽

Vol 1 (2) ◽

pp. 134-140 ◽

Cited By ~ 5

Author(s):

Paul G. Mezey ◽

Ch. V. S. Ramachandra Rao

Keyword(s):

Basis Sets ◽

Valence Shell ◽

Relative Importance ◽

Gaussian Basis Sets ◽

Conformational Energies

Download Full-text

Gaussian basis sets suitable for accurate valence‐shell calculations using the model potential method

The Journal of Chemical Physics ◽

10.1063/1.431253 ◽

1975 ◽

Vol 63 (11) ◽

pp. 4678-4684 ◽

Cited By ~ 59

Author(s):

D. McWilliams ◽

S. Huzinaga

Keyword(s):

Potential Method ◽

Model Potential ◽

Basis Sets ◽

Valence Shell ◽

Gaussian Basis Sets

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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 ◽

Cited By ~ 23

Author(s):

E.L. Mehler ◽

C.H. Paul

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Basis Sets ◽

Gaussian Basis Sets ◽

Large Molecules

Download Full-text

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 ◽

Cited By ~ 301

Author(s):

K Kaufmann ◽

W Baumeister ◽

M Jungen

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets

Download Full-text

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 ◽

Cited By ~ 3

Author(s):

A. Flores-Riveros

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Variational Treatment

Download Full-text

Relativistic Gaussian basis sets for the elements K - Uuo

Theoretical Chemistry Accounts ◽

10.1007/s002140000209 ◽

2001 ◽

Vol 105 (3) ◽

pp. 252-258 ◽

Cited By ~ 170

Author(s):

Knut Faegri Jr

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets

Download Full-text

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 ◽

Cited By ~ 57

Author(s):

A. K. Mohanty ◽

E. Clementi

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets

Download Full-text

Relativistic Gaussian basis sets for molecular calculations: H–Xe

The Journal of Chemical Physics ◽

10.1063/1.1373426 ◽

2001 ◽

Vol 115 (8) ◽

pp. 3561-3565 ◽

Cited By ~ 45

Author(s):

Toshikatsu Koga ◽

Hiroshi Tatewaki ◽

Osamu Matsuoka

Keyword(s):

Basis Sets ◽

Gaussian Basis Sets ◽

Molecular Calculations

Download Full-text