Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".Pages: 1
#1 2024-09-30 16:21:37
- azaichen
- Member
- Registered: 2023-04-03
- Posts: 5
DMRG-NEVPT2 extremely slow
Dear users,
Did someone NEVPT2 calculation for DMRG states? I do a test example and it looks very much slower than identical CASSCF/CASPT2. The NEVPT2 stays already second day on the step:
The hamiltonian will contain 5061 terms
MPO Bond 0: 80/29
MPO Bond 1: 86/32
MPO Bond 2: 100/39
MPO Bond 3: 122/50
MPO Bond 4: 152/65
MPO Bond 5: 190/84
MPO Bond 6: 236/107
MPO Bond 7: 290/134
MPO Bond 8: 10/3
MPO Bond 9: 1/0
MPS initialization has finished...
Energy: -29688.5
MPS norm: 1
Measuring fourptdm
measuring in 2u1 version of tagged_nrank
Number of total 4-RDM elements measured: 1681953
CASPT2 would be done for less than one hour for this system. One very small test system required for the NEVPT2 part several minutes too. Larger number of cores doesn't change the situation.
What can be issue? Can be something wrong with installation or should it be so? Can it be accelerated?
Best,
Aleksandr
Offline
Pages: 1