× If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

CCSDTQ, multiplicity

4 years 4 months ago - 4 years 4 months ago #711 by marcingronowski
Dear mrcc users and developers,

I perform computations at CCSDTQ level by MRCC as standalone program. I see some inconsistency in CCSDTQ output:
 Number of alpha electrons:  7
 Number of beta  electrons:  5
 Spin multiplicity: 2
 z-component of spin:  1.0
 Spatial symmetry: 1
The printed value of multiplicity (2=dublet) is not in line (in my opinion) with 7 alpha nad 5 beta electrons.

Best wishes

p.s. I use the last version (mrcc.2019-02-09.binary) of MRCC on Scientific Linux.
Last edit: 4 years 4 months ago by marcingronowski.

Please Log in or Create an account to join the conversation.

Time to create page: 0.015 seconds
Powered by Kunena Forum