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7.4 CCSD(T)
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7 INTRODUCTORY EXAMPLES
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7.2 Simple SCF calculations
7.3 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
P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002