[molpro-user] Delta function strength/scaling factor
leehuaku at chemistry.msu.edu
Thu Feb 22 21:51:00 CET 2018
Delta function strength/scaling factor
Mark as unread
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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