Next: 7.4 CCSD(T) Up: 7 INTRODUCTORY EXAMPLES Previous: 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-support@tc.bham.ac.uk
Mar 8, 2000