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7.2 Simple SCF calculations

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

Input: h2o_scf.com

Output: h2o_scf.out

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

Input: h2o_scf_vtz.com

Output: h2o_scf_vtz.out


P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002