Convergence CCSDTQ

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5 years 8 months ago #176 by nooijen
Convergence CCSDTQ was created by nooijen
I am running some CCSDTQ calculations for potential energy surfaces. Are there any options to aid convergence? I browsed for them but didn't see any obvious candidate keywords.
The keyword optmaxit does not appear to increase the number of iterations.

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5 years 8 months ago #177 by jcsontos
Replied by jcsontos on topic Convergence CCSDTQ
If you want to increase the number of CC iterations you should look for the parameter maxit in the MRCCCOMMON file. After you changed its value you need to recompile the code.

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5 years 8 months ago #178 by kallay
Replied by kallay on topic Convergence CCSDTQ
Try to restart the CCSDTQ calculation from lower-level CC amplitudes, e.g., set rest=2 (see the description of keyword rest in the manual).

Best regards,
Mihaly Kallay

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