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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2016-01-21 11:12:23
- Roser Morales
- Member
- Registered: 2016-01-20
- Posts: 1
CASSCF calculations. Parallel vs serial running
Sending the same input in parallel or serial running I obtain different results.
It is a CASSCF calculation where in the previous SEWARD step I ask for Choleski decomposition.
The first difference I found in the outputs was the number of Choleski vectors.
The serial calculation uses 4188 Choleski vectors whereas for the parallel calculation there are 4116.
Where is the problem?
Thanks
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