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MOLPRO suite of programs

A lucid and carefiilly written exposition of this difficult subject from one of the authors of the highly acclaimed MOLPRO suite of programs. It contains examples and plenty of physical insight. [Pg.2360]

The calculations discussed in this section and in later sections were all performed with the MOLPRO suite of programs [20]. Orbital images were generated with gOpenMol (www.csc.Ji/en ish/pages/gOpenMot) contours of amphtude 0.10, 0.15, and 0.20 are shown. [Pg.51]

VSCF, CC-VSCF and related algorithms are incorporated in the ab initio code packages gamess [3] and molpro [5]. In both cases, developers of the systems made important improvements to the codes (Dr. M.W. Schmidt for gamess. Dr. G. Rahut and Prof. H.-J. Werner for molpro). There have been numerous applications of the VSCF codes through use of the gamess suite of programs. [Pg.179]

MOLPRO is a suite of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlof, R. D. Amos, A. Berning... [Pg.463]

See other pages where MOLPRO suite of programs is mentioned: [Pg.291]    [Pg.392]    [Pg.100]    [Pg.351]    [Pg.291]    [Pg.392]    [Pg.100]    [Pg.351]    [Pg.3]    [Pg.3]    [Pg.205]    [Pg.192]    [Pg.180]    [Pg.357]    [Pg.370]    [Pg.209]    [Pg.73]    [Pg.666]    [Pg.245]    [Pg.129]    [Pg.579]    [Pg.129]    [Pg.131]    [Pg.257]    [Pg.5]    [Pg.511]    [Pg.151]   
See also in sourсe #XX -- [ Pg.293 ]



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MOLPRO program

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