Molcas Forum

kersande

Member

Registered: 2021-07-11

Posts: 1

Multistate CASPT2 aborting

hello,

I am using multistate CASPT2 (14 electrons in 14 active orbitals, D2h) with MOLCAS_MEM = 8000 and version 8.4 of MOLCAS (patch level 27/05 2019, not parallel). Unfortunately CASPT2 is aborting and it seems to happen when calculating off-diagonal elements of the interaction matrix. Though, it is possible to calculate the diagonal elements. The memory requirements are fufilled:

 Estimated memory requirements:
  POLY3 :                401187750
  RHS:                      666796
  SIGMA :                  1076176
  PRPCTL:                        0
 Available workspace:    898037159

This is the end of the log file:

BJAIP    5  Se1.014 In3.010 Se5.013 In7.009         1.20595504      0.04392920     -0.03124509     -0.00137257
BJAIP    5  Se3.012 In3.010 Se7.011 In7.009         1.34082023     -0.04656433      0.03022071     -0.00140721
--- Stop Module:  caspt2 at Wed Jul  7 16:48:06 2021 /rc=-1 (Unknown) ---
--- Module caspt2 spent 12 minutes and 55 seconds
 Aborting..

How can the problem be resolved. Thanks in advance.

Sincerely,
Kerstin

valera

Administrator

Registered: 2015-11-03

Posts: 129

Re: Multistate CASPT2 aborting

Kerstin,
most probably, it is due to insufficient memory. So, the first step will be to increase MOLCAS_MEM (assuming that you have more than 8Gb RAM). But I am afraid that without full input which allows to reproduce the error it is hard to say. mail the inputs to molcas@molcas.org.