[molpro-user] Delta function strength/scaling factor

Hua-Kuang Lee leehuaku at chemistry.msu.edu
Thu Feb 22 21:51:00 CET 2018

Delta function strength/scaling factor
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Hua-Kuang Lee
Wed 2/21/2018 1:50 PM
molpro-user-owner at molpro.net;

Dear Molpro users,

Is there a way to change the strength/scaling factor for the delta function?

I was able to place the position of the delta function with the following commend:

gexpec,delta,,,,0.3833888879205                   (This place the delta function at z=0.3833888879205)

The result would be:

OPERATOR DELTA FOR CENTRE  0 COORDINATES:    0.000000    0.000000    0.383389  FACTOR:   0.100000E+01

 Operator origin     0.00000000    0.00000000    0.38338889
 !RHF expec      <1.1|DELTA(0)|1.1>     0.299459036819

I tried various ways to change the strength/scaling factor other than 1, they were unsuccessful.



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