Cfour interface

  • dolgonos
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7 years 10 months ago #280 by dolgonos
Cfour interface was created by dolgonos
Hi everyone!

Is there any proper way of specifying CC_PROG=MRCC in the context of CFOUR keywords starting with % (e.g., %energy) - as described in slater.chemie.uni-mainz.de/cfour/index.p...rapolationTechniques
in order to perform CBS extrapolations? Just adding CC_PROG=MRCC in any "%" part of the ZMAT file (for instance, after %ccsdt_keywords) seems not to work....

Thanks in advance for the hint!
Best,
Grygoriy

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  • kallay
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7 years 10 months ago #281 by kallay
Replied by kallay on topic Cfour interface
Dear Grygoriy,
Unfortunately I cannot help with this, you should ask the developers of Cfour.
Best regards,
Mihaly Kallay
The following user(s) said Thank You: dolgonos

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