Use of a fast Fourier transform (FFT) 3D time-dependent Schr�dinger equation solver in molecular electronic structure

A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory

Journal of Computational Chemistry ◽

10.1002/jcc.23935 ◽

2015 ◽

Vol 36 (18) ◽

pp. 1390-1398 ◽

Cited By ~ 5

Author(s):

Alexander K. H. Weiss ◽

Christian Ochsenfeld

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Boys Function

The general atomic and molecular electronic structure system hondo: Version 7.0

Computer Physics Communications ◽

10.1016/0010-4655(89)90116-1 ◽

1989 ◽

Vol 52 (3) ◽

pp. 415-425 ◽

Cited By ~ 66

Author(s):

M. Dupuis ◽

J.D. Watts ◽

H.O. Villar ◽

G.J.B. Hurst

Keyword(s):

Electronic Structure ◽

Molecular Electronic ◽

Structure System ◽

A new implementation of the full CCSDT model for molecular electronic structure

Chemical Physics Letters ◽

10.1016/0009-2614(88)80110-6 ◽

1988 ◽

Vol 152 (4-5) ◽

pp. 382-386 ◽

Cited By ~ 455

Author(s):

Gustavo E. Scuseria ◽

Henry F. Schaefer

Keyword(s):

Electronic Structure ◽

Molecular Electronic ◽

Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations

Molecular Physics ◽

10.1080/00268979400100384 ◽

1994 ◽

Vol 82 (3) ◽

pp. 523-530 ◽

Cited By ~ 27

Author(s):

D. Moncrieff ◽

S. Wilson

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Basis Sets ◽

Molecular Electronic ◽

Gaussian Functions ◽

Structure Calculations

Computational linear dependence in molecular electronic structure calculations using universal basis sets

International Journal of Quantum Chemistry ◽

10.1002/qua.20275 ◽

2004 ◽

Vol 101 (4) ◽

pp. 363-371 ◽

Cited By ~ 7

Author(s):

D. Moncrieff ◽

S. Wilson

Keyword(s):

Electronic Structure ◽

Linear Dependence ◽

Electronic Structure Calculations ◽

Basis Sets ◽

Molecular Electronic ◽

Structure Calculations

ChemInform Abstract: Molecular Electronic Structure and Energetics of the Isomers of Ti2H6.

ChemInform ◽

10.1002/chin.199829005 ◽

2010 ◽

Vol 29 (29) ◽

pp. no-no

Author(s):

S. P. WEBB ◽

M. S. GORDON

Keyword(s):

Electronic Structure ◽

Molecular Electronic ◽

Mechanism and Molecular−Electronic Structure Correlations in a Novel Series of Osmium(V) Hydrazido Complexes

Inorganic Chemistry ◽

10.1021/ic000058e ◽

2000 ◽

Vol 39 (14) ◽

pp. 3075-3085 ◽

Cited By ~ 26

Author(s):

My Hang V. Huynh ◽

El-Sayed El-Samanody ◽

Konstantinos D. Demadis ◽

Peter S. White ◽

Thomas J. Meyer

Keyword(s):

Electronic Structure ◽

Molecular Electronic ◽

Structure Correlations ◽

On the use of many-body perturbation theory and quantum-electrodynamics in molecular electronic structure theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00477-8 ◽

2001 ◽

Vol 547 (1-3) ◽

pp. 279-291 ◽

Cited By ~ 12

Author(s):

S. Wilson

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Quantum Electrodynamics ◽

Electronic Structure Theory ◽

Structure Theory ◽

Many Body ◽

Molecular Electronic ◽

Many Body Perturbation Theory ◽

Relativistic Many—Body Perturbation Theory of Atomic and Molecular Electronic Structure

The Effects of Relativity in Atoms, Molecules, and the Solid State ◽

10.1007/978-1-4615-3702-1_16 ◽

1991 ◽

pp. 217-251 ◽

Cited By ~ 2

Author(s):

Stephen Wilson

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Many Body ◽

Molecular Electronic ◽

Many Body Perturbation Theory ◽

Basis set construction for molecular electronic structure theory: Natural orbital and Gauss–Slater basis for smooth pseudopotentials

The Journal of Chemical Physics ◽

10.1063/1.3551512 ◽

2011 ◽

Vol 134 (6) ◽

pp. 064104 ◽

Cited By ~ 13

Author(s):

F. R. Petruzielo ◽

Julien Toulouse ◽

C. J. Umrigar

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Basis Set ◽

Structure Theory ◽

Natural Orbital ◽

Molecular Electronic ◽

Slater Basis