× 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 :)

Running MRCC optimizations in a stepwise fashion

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8 years 2 weeks ago #121 by rayultine
Mihaly,
Take my ZMAT file from the original post and change to EXCITATION=2 and change basis sets to PVDZ (the cc-pVDZ for vanadium is attached in this post).

When running the job like this, the CC energy and lambda equations can converge within 30 iterations if you change the MRCC convergence criteria to 10^-8. I still think something is getting stuck in the CCDENSITIES printing. Convergence of lambda equations only took ~30 minutes, but output is stuck at

Calculating reduced density-matrix for root 1...

Total energy from RDM [au]: -1035.577499212186

for more than three hours.
Is this the last output that will be printed until the density matrix is constructed? Or is there some weird issue with my job?

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8 years 1 week ago #122 by kallay
Dear Nathan,
I cannot reproduce the problem with your input. I can restart the lambda equations without any problem.

Best regards,
Mihaly Kallay

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8 years 1 week ago #123 by rayultine
Hmm... and yes the density matrix calculation is still stuck after 28 hours. Ok, I guess the next step is to see if there is a compilation issue? I'm using OMP with PGI 14.9

I have an Intel-compiled version, Let me see if that has the same issues.

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8 years 1 week ago #124 by rayultine
Ahh crud. My Intel-compiled version computes the density matrix just fine. Let's see if it can properly restart the lambda equations.

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7 years 3 months ago #203 by ccqc
When running MRCC to determine the gradient at the HF level, the cartesian gradient is printed out at the end of the file. However, the same gradient is not printed out at CC levels. Is there a way to force this printing? (verbosity up to level 5 doesn't seem to help).

Thanks in advance for any help!

=== Example Input ===
basis=cc-PVDZ
scftype=rohf
calc=hf
mem=2000MB
scfiguess=ao
unit=bohr
charge=0
mult=2
dens=2

geom=xyz
3

O -1.19936435944837 -0.12485621107260 0.00000000000000
O 1.30985886151764 0.02258970011451 0.00000000000000
H -1.75362793172411 1.62304374188369 0.00000000000000

=== End of Output ===
Cartesian gradient [au]:
1 O 0.0000000000 0.0600377729 -0.0297401302
2 O 0.0000000000 -0.0632295512 0.0045956054
3 H 0.0000000000 0.0031917783 0.0251445248

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7 years 3 months ago #204 by kallay
Please run prop by hand after running dmrcc.

Best regards,
Mihaly Kallay

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