The source project of this merge request has been removed.
Parallel numerical gradient DMRG-CASPT2
Parallel numerical gradient with DMRG-CASPT2
This commit allows geometry optimization using DMRG-CASPT2 and numerical gradients. Both serial and parallel calculations are supported. Cleanup chemps2ctl.f
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Documentation updated or not needed. -
Test created or not needed. -
Attribution in source files and CONTRIBUTORS.md
updated if necessary.
Edited by Quan Phung