Closed dmrg-learner closed 8 months ago
Hi :smiley: I think that you don't see a change in the energy because the problem is very small (a small active space and a highly symmetric system). You should see an impact of the bond dimension when going to larger systems.
Thanks! I modified nactel = 6
and ras2 = 6
(is that (6,6) active space?), the energy becomes different.
Total MC-PDFT energy for state 1 -150.35137034
and
Total MC-PDFT energy for state 1 -150.35085025
for 10 and 100 max_bond_dimension
, respectively.
Hi,
I tried to run https://raw.githubusercontent.com/Molcas/OpenMolcas/dbb6ed0fcd4552d29700dd95d6896ed20c9e5857/test/qcmaquis/011.input from
openmolcas v22.10
I got
Total MC-PDFT energy for state 1 -150.37153838
when I changed the input as
max_bond_dimension = 10
I gotTotal MC-PDFT energy for state 1 -150.37153838
Namely, the energy does not depends on
max_bond_dimension
. Anything wrong in modifying the input? Thank you very much