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| | G03 Manual: OPT |
 | | For the Hartree-Fock, CIS, MP2, MP3, MP4(SDQ), CID, CISD, CCD, CCSD, QCISD, CASSCF, and all DFT and semi-empirical methods, the default algorithm for both minimizations (optimizations to a local minimum) and optimizations to transition states and higher-order saddle points is the Berny algorithm using redundant internal coordinates [149,15] (specified by the Redundant option). |
 | | This was sometimes superior to the Berny method in Gaussian 88, but since the RFO step [530] has now been incorporated into the Berny algorithm, EF is seldom preferable unless its ability to follow a particular mode is needed, or gradients are not available (in which case Berny can't be used anyway). |
 | | The Berny geometry optimization algorithm in Gaussian is based on an earlier program written by H. Schlegel which implemented his published algorithm [136]. |
| www.gaussian.com /g_ur/k_opt.htm (8085 words) |
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