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

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Feed in ORCA gbw file as initial guess for CCSDT calculations

  • duanchenru
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4 years 3 months ago #830 by duanchenru
Dear MRCC developers,

I have two questions regarding the CCSDT calculations in MRCC.

1) I am wondering if it is possible to start a CCSDT calculation from the gbw file of a HF/CCSD calculation done in ORCA? I would like my calculations from ORCA and MRCC have the same reference wave function to start with.

2) With the current input (I attach my output file below), the CCSD(T) and CCSDT calculations will be performed even though the CCSD calculation is not converged. How could I change the input such that it will stop after finding the lower level calculation fails to converge?

Thanks in advance for your help!

Best regards,

File Attachment:

File Name: mrcc_2020-03-16.txt
File Size:90 KB

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4 years 3 weeks ago #907 by SBehnle
Did you already try whether ORCA's MRCC interface (see section of the current ORCA manual) is sufficient for what you want to do?

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