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Next: 5.3 Geometry optimizations Up: 5 INTRODUCTORY EXAMPLES Previous: 5.1 Using the molpro   Contents   Index   PDF

5.2 Simple SCF calculations

The first example does an SCF calculation for H$_2$O, using all possible defaults.

h2o_scf.com

In the above example, the default basis set (VDZ) is used. We can modify the default basis using a BASIS directive.

h2o_scf_vtz.com



molpro@molpro.net 2017-12-14