Enciclopedia Universal. 2012.
MOLCAS — es un paquete de programas de química computacional, desarrollado y mantenido por el Departamento de Química Teórica de la Universidad de Lund, Suecia, y diversos colaboradores en Europa.[1] [2] Su uso precisa, más que en otros códigos del campo … Wikipedia Español
MOLCAS — est un programme de chimie numérique, développé à l université de Lund. Ce programme est principalement développé pour des calculs très précis des structures électroniques des molécules, tant à l état fondamental qu aux états excités. MOLCAS est… … Wikipédia en Français
MOLCAS — is an ab initio computational chemistry program, developed at Lund University. Focus in the program is placed on methods for calculating general electronic structures in molecular systems in both ground and excited states. MOLCAS is, in… … Wikipedia
Gabedit — Infobox Software name = Gabedit caption = A screenshot of Gabedit 2.0.1 developer = A.R. ALLOUCHE latest release version = 2.0.11 latest release date = May, 2007 operating system = OS Portable (Source code to work with many OS platforms) genre =… … Wikipedia
Décomposition de Cholesky (chimie quantique) — La décomposition de Cholesky (Cholesky Decomposition: CD) est une technique de chimie numérique pour réduire le nombre d intégrales calculées, et donc accélérer le calcul et préserver de la mémoire. Cette technique est basée sur la décomposition… … Wikipédia en Français
MOLPRO — in collaboration with other authors.The emphasis in the program is on highly accurate computations, with extensive treatment of the electron correlation problem through the multireference configuration interaction, coupled cluster and associated… … Wikipedia
GAUSSIAN — Generally, the word Gaussian pertains to Carl Friedrich Gauss and his ideas. GAUSSIAN is a computational chemistry software program, first written by John Pople. [ Computational Chemistry , David Young, Wiley Interscience, 2001. Appendix A. A.2.4 … Wikipedia
Q-Chem — is an ab initio computational chemistry software program. [ Computational Chemistry , David Young, Wiley Interscience, 2001. Appendix A. A.2.7 pg 339, Q Chem ] Q Chem can perform a number of general quantum chemistry calculations, including… … Wikipedia
PSI (computational chemistry) — PSI is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). It performs high accuracy quantum computations on small to medium sized molecules. PSI3 is the latest… … Wikipedia
Global array — Global Arrays, or GA, is the library developed by scientists at Pacific Northwest National Laboratory for parallel computing. GA provides a friendly API for shared memory programming on distributed memory computers for multidimensional arrays.… … Wikipedia
