CC energy contributions

  • szsmiga
  • Topic Author
  • Offline
  • New Member
  • New Member
More
8 years 10 months ago #146 by szsmiga
CC energy contributions was created by szsmiga
Dear MRCC Developers,

Is it possible to print out the same-spin and opposite-spin part of the CC correlation energy from your program?


Thank you,
Szymon Śmiga

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

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
8 years 10 months ago #147 by kallay
Replied by kallay on topic CC energy contributions
Dear Szymon,
It depends on what CC method you are interested in. CCSD or higher-order CC methods?

Best regards,
Mihaly Kallay

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

  • szsmiga
  • Topic Author
  • Offline
  • New Member
  • New Member
More
8 years 10 months ago #148 by szsmiga
Replied by szsmiga on topic CC energy contributions
Thank you for quick response.

I'm interested in such of decomposition of correlation energy in the higher-order CC method.

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

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
8 years 10 months ago #149 by kallay
Replied by kallay on topic CC energy contributions
Dear Szymon,
That's easy. Edit mrcc.f, go to subroutine energy, and uncomment the following lines:
write(6,*) 'aa',sum
write(6,*) 'bb',sum
write(6,*) 'ab',sum
and recompile the code. Then you will get the alpha-alpha, etc. contributions to the correlation energy.

Best regards,
Mihaly Kallay

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

  • szsmiga
  • Topic Author
  • Offline
  • New Member
  • New Member
More
8 years 10 months ago #150 by szsmiga
Replied by szsmiga on topic CC energy contributions
Thank you for help.

Szymon Śmiga

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

Time to create page: 0.040 seconds
Powered by Kunena Forum