6.13.1 Example for computing expectation values

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

h2o_gexpec2.com

This Job produces the following tables

 METHODS     DIP           SMXX          SMYY          SMZZ
 HF        0.82747571   -5.30079792   -3.01408114   -4.20611391
 MULTI     0.76285513   -5.29145148   -3.11711397   -4.25941000
 CI        0.76868508   -5.32191822   -3.15540500   -4.28542917

 METHODS       E             QUADXX       QUADYY        QUADZZ
 HF        -76.02145798   -1.69070039   1.73937477   -0.04867438
 MULTI     -76.07843443   -1.60318949   1.65831677   -0.05512728
 CI        -76.23369821   -1.60150114   1.64826869   -0.04676756



molpro@molpro.net 2019-08-22