Geometry Optimization with MRCC

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7 years 7 months ago #154 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?

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7 years 7 months ago #155 by kallay
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.

Best regards,
Mihaly Kallay

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