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 :)

Run standalone calculations with the Dirac-Coulomb Hamiltonian?

More
4 years 4 months ago #967 by cwang
Run standalone calculations with the Dirac-Coulomb Hamiltonian? was created by cwang
Hi,

I tried to use an input modified from the MTEST folder

basis=3-21G
calc=CCSD
mem=500MB
hamilton=DC

test=-75.71705388

geom
H
O 1 R1
H 2 R1 1 A

R1=1.00000000000
A=104.0000000000

It seems that hamilton=DC is not effective. From the manual, " This keyword has only effect ififace=Dirac.", I wonder do I have to install the program package DIRAC to run relativistic calculations? Is that possible to run this type of calculation using MRCC alone?

Thank you very much

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

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
4 years 4 months ago #968 by kallay
Replied by kallay on topic Run standalone calculations with the Dirac-Coulomb Hamiltonian?
It is only possible with Dirac.
Best regards,
Mihaly Kallay

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

More
4 years 4 months ago #969 by Nike
Replied by Nike on topic Run standalone calculations with the Dirac-Coulomb Hamiltonian?
"I wonder do I have to install the program package DIRAC to run relativistic calculations? Is that possible to run this type of calculation using MRCC alone?"

You do need to install DIRAC to use the DIRAC interface.

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

Time to create page: 0.040 seconds
Powered by Kunena Forum

MRCC Login