Comments (3)
ABQTrap
commented on August 16, 2024
Sorry, I didn't choose the active space correctly, the energies and occupation numbers of BAGEL program are all correct.
When I tried to perform the geometry optimization for C2H4 double bond twisted transition state, the program ended successfully, but when I wanted to calculate the vibrational frequencies based on the optimized geometry, the output file appeared an error "ERROR: EXCEPTION RAISED: Spin decontamination failed." How to avoid this ? Thanks a lot.
C2H4-TS-CASSCF-freq-2.log
casscf.log
freq.log
previous geometry optimization.log
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ABQTrap
commented on August 16, 2024
Dear all, I found this error was due to the wrong active space setting, after increase the active space, all calculations ran smoothly.
With analytical gradient, CASPT2 calculations of BAGEL is really fast!
I'm sorry for the inconvenience.
This issue can be closed now.
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shiozaki
commented on August 16, 2024
Great to know (sorry for not replying earlier)! Enjoy using BAGEL :-)
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