Results 141 to 150 of about 38,282 (168)

Ab-initio ZORA calculations

2000
In this paper we present the first application of the ZORA (Zeroth Order Regular Approximation of the Dirac Fock equation) formalism in Ab Initio electronic structure calculations. The ZORA method, which has been tested previously in the context of Density Functional Theory, has been implemented in the GAMESS-UK package.
Faas, S., Snijders, Jaap, van Lenthe, J.H.   +2 more
openaire   +1 more source

Ab Initio Calculations

1980
Petr Čársky, Miroslav Urban
openaire   +1 more source

Ab initio calculations on a microcomputer

Journal of Chemical Education, 1987
Lynne H. Reed, Arthur R. Murphy
openaire   +1 more source

Ab initio calculations of Stark broadening parameters

New Astronomy Reviews, 2009
N Ben Nessib
exaly  

Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153

Angewandte Chemie - International Edition, 2007
Roberto Improta, Vincenzo Barone, Fabrizio Santoro   +2 more
exaly  

Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si12–Si20

Journal of Chemical Physics, 2004
Xiao Cheng Zeng, Bo Pan, Zhu X L
exaly  

Ab initio Calculation Tutorial

2023
openaire   +1 more source

The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data

Journal of Chemical Physics, 1997
Harry Partridge, David W Schwenke, Partridge Harry   +2 more
exaly  

Ab initio Calculations

2006
openaire   +1 more source

Molecular fragment transfer in ab initio calculations

Computers & Chemistry, 1977
Lee G. Pedersen, G. L. Carison
openaire   +1 more source