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Geometry Optimization with MRCC
- ccqc
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9 years 5 months ago #154
by ccqc
Geometry Optimization with MRCC was created by ccqc
Many thanks to all of the developer's efforts for improving MRCC over the years! Just two questions on running/compiling:
1) Is there a geometry optimizer in MRCC or is another program (e.g., CFour) always required?
2) Do the SSE/AVX compilation flags with Intel work fine with the current code? Is there significant speedup to be gained by including any of the more advanced options?
1) Is there a geometry optimizer in MRCC or is another program (e.g., CFour) always required?
2) Do the SSE/AVX compilation flags with Intel work fine with the current code? Is there significant speedup to be gained by including any of the more advanced options?
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- kallay
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- Mihaly Kallay
9 years 5 months ago #155
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Geometry Optimization with MRCC
1) We have a geometry optimizer in the development version, it is currently being tested and will be available within a couple of weeks. In the meanwhile you can use Cfour.
2) We have not yet tested those flags. Please feel free to try them.
2) We have not yet tested those flags. Please feel free to try them.
Best regards,
Mihaly Kallay
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