LR Convergence

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5 months 1 week ago #1113 by sdale
LR Convergence was created by sdale
Is it possible to increase the number of iteration steps of the LR-CC methods?

ccmaxit, scfmaxit and optmaxit don't do the job.

Alternatively, are there other convergence techniques to try for LR-CC methods?

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5 months 1 week ago #1114 by kallay
Replied by kallay on topic LR Convergence
You should change variable maxit in MRCCCOMMON and recompile the code.
The best practice is to restart the calculations from converged CCS roots, see the description of keyword rest in the manual.
 

Best regards,
Mihaly Kallay

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5 months 6 days ago - 5 months 6 days ago #1115 by sdale
Replied by sdale on topic LR Convergence
Thank you for your swift response.

So I was using the binaries to run MRCC. Switching to the compiled version I run into the error `Invalid number of roots!' using an identical input file.

I'm running on linux (Ubuntu) using ./build.mrcc GNU

I expect this is a compilation error, but I am not sure how to fix it.

Exmaple input and outputs attached. 

File Attachment:

File Name: example.zip
File Size:9 KB
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Last edit: 5 months 6 days ago by sdale.

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5 months 5 days ago #1116 by kallay
Replied by kallay on topic LR Convergence
You should compile it with the Intel compiler. It is unstable with various versions of the GNU compiler.

Best regards,
Mihaly Kallay

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5 months 2 days ago #1117 by sdale
Replied by sdale on topic LR Convergence
It works!

Thank you Prof. Mihaly Kallay

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