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40.4.1 Simple HF optimization
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40 GEOMETRY OPTIMIZATION (OPTG)
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40.3.3 Additional options for
40.4 Examples
h2o_scfopt_631g.com
h2o_optmp2.com
h2o_optmp2_runccsdt.com
Subsections
40.4.1 Simple HF optimization using Z-matrix
40.4.2 Optimization using natural internal coordinates (BMAT)
40.4.3 MP2 optimization using a procedure
40.4.4 Optimization using geometry DIIS
40.4.5 Transition state of the HCN - HNC isomerization
40.4.6 Reaction path of the HCN - HNC isomerization
40.4.7 Optimizing counterpoise corrected energies
molpro@molpro.net
Sep 24, 2008