[molpro-user] XMS-RS2 (XMS=1 or 0) using SA-CASSCF orbitats
jyotirmoy001ray at gmail.com
Mon Sep 25 22:11:52 CEST 2017
I am using molpro-2012.1.22. I am trying to do XMS-CASPT2
calculation using 6-311++G** basis set. It is a 50 electron system and I am
performing the XMS-CASPT2 calculation with three states in C1 symmetry.
Results are converging within 5 iterations. But the calculation at a single
point is taking almost 72:00:00 hrs with 1 processor and almost 60:00:00
hrs with 4 processors. My question is that is it natural time for
XMS-CASPT2 calculation ? Or my jobs are running for too long.
The same is true for MSMR-CASPT2(xms=0).
For your details i am doing this calculation on intel xeon2650 processor
with 128 GB ram.
Is it a problem with my molpro build or the calculation is taking
its normal time ?
Thank you in advance.
*Mr. Jyotirmoy RayInt. PhD. studentSGR's labInorganic & Physical Chemistry
UnitIndian Institute of Science, BangalorePin-560 012Mobile No. :
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