5.2 Simple SCF calculations

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

The first example does an SCF calculation for HO, using all possible defaults.

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

molpro@molpro.net 2012-02-05