Cubic-grid Gaussian basis sets for electron scattering calculations IV

Theoretica Chimica Acta ◽

10.1007/bf01114110 ◽

1994 ◽

Vol 89 (5-6) ◽

pp. 401-413 ◽

Author(s):

Vojtěch Hrouda ◽

Martin Polášek ◽

Petr Čársky ◽

Josef Michl

Keyword(s):

Electron Scattering ◽

Gaussian Basis Sets

Download Full-text

Cubic-grid Gaussian basis sets for electron scattering calculations. I. Definition and construction

International Journal of Quantum Chemistry ◽

10.1002/qua.560530408 ◽

1995 ◽

Vol 53 (4) ◽

pp. 419-429 ◽

Author(s):

Petr ?�rsky ◽

Vojt�ch Hrouda ◽

Josef Michl

Keyword(s):

Electron Scattering ◽

Gaussian Basis Sets

Download Full-text

Cubic-grid Gaussian basis sets for electron scattering calculations. II. Matrix elements

International Journal of Quantum Chemistry ◽

10.1002/qua.560530409 ◽

1995 ◽

Vol 53 (4) ◽

pp. 431-436 ◽

Author(s):

Petr ?�rsky ◽

Vojt?ch Hrouda ◽

Josef Michl

Keyword(s):

Electron Scattering ◽

Matrix Elements ◽

Gaussian Basis Sets

Download Full-text

Cubic-Grid Gaussian Basis Sets for electron scattering calculations Part V. Tests for simple empirical potentials

Czechoslovak Journal of Physics ◽

10.1007/bf01845948 ◽

1995 ◽

Vol 45 (9) ◽

pp. 735-742

Author(s):

Martin Polášek ◽

Petr Čársky

Keyword(s):

Electron Scattering ◽

Gaussian Basis Sets ◽

Empirical Potentials

Download Full-text

Cubic-Grid Gaussian Basis Sets for Electron-Scattering Calculations. 6. Applications to H2, H2O, and CH4

The Journal of Physical Chemistry A ◽

10.1021/jp9619346 ◽

1997 ◽

Vol 101 (20) ◽

pp. 3754-3761 ◽

Author(s):

Petr Čársky ◽

Vojtěch Hrouda ◽

Martin Polášek ◽

Donald E. David ◽

Dean Antic ◽

...

Keyword(s):

Electron Scattering ◽

Gaussian Basis Sets

Download Full-text

Cubic-grid Gaussian basis sets for electron scattering calculations. III. Effect of basis-set translation and size on the calculated cross section

International Journal of Quantum Chemistry ◽

10.1002/qua.560530410 ◽

1995 ◽

Vol 53 (4) ◽

pp. 437-450 ◽

Author(s):

Petr ?�rsky ◽

Vojt?ch Hrouda ◽

Josef Michl ◽

Dean Antic

Keyword(s):

Cross Section ◽

Electron Scattering ◽

Basis Set ◽

Calculated Cross Section ◽

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 ◽

Author(s):

Ludwik Adamowicz ◽

Rodney J. Bartlett

Keyword(s):

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 ◽

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 ◽

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 ◽

Author(s):

Hans-Herber Schmidtke ◽

Andreas Wolf

Keyword(s):

Transition Metals ◽

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 ◽

Author(s):

E.L. Mehler ◽

C.H. Paul

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

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 ◽

Author(s):

K Kaufmann ◽

W Baumeister ◽

M Jungen

Keyword(s):

Gaussian Basis Sets

Download Full-text