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9.4 CCSD(T)
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9 INTRODUCTORY EXAMPLES
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9.2 Simple SCF calculations
9.3 Geometry optimizations
Now we can also do a geometry optimization, simply by adding the card
OPTG
.
Input:
h2o_scfopt_631g.com
Output:
h2o_scfopt_631g.out
molpro@molpro.net
Oct 10, 2007