Next: 8.13.2 Example for computing Up: 8.13 One-electron operators and Previous: 8.13 One-electron operators and

8.13.1 Example for computing expectation values

The following job computes dipole and quadrupole moments for H$_2$O.

Input: h2o_gexpec2.com

Output: h2o_gexpec2.out

This Job produces the following table 

 METHODS       E            DIP           QUADXX       QUADYY        QUADZZ
 HF        -76.02145798   0.82747345   -1.69069440   1.73936795   -0.04867355
 MULTI     -76.07843443   0.76285513   -1.60318949   1.65831677   -0.05512728
 CI        -76.23369821   0.76868488   -1.60150077   1.64826805   -0.04676728


P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000