I want to investigate the crossing point of potential energy diagrams in singlet and triplet states for some molecules by rigid scan computation.
When I used guess=always keyword in route section, energies that obtained at considered distances are different with the energies that obtained from scan computed without guess=always for triplet state PES. Whereas, for singlet state, obtained energies at different distances in scan computed with guess=always and without guess=always keyword are same.
Since the crossing point of PES diagrams is varied in scan computed with and without guess=always keyword, which scan computed should be considered?
Gaussian has no inbuilt program for MECP. Prof JEREMY HARVEY (https://chem.kuleuven.be/en/research/qcpc/tcc/members/00096198 ) developed an MECP program. It is a very simple program and you can compute MECP with the help of G09. You can request Prof JEREMY HARVEY for the program and try it. You can contact me if you need anything more.
You should look for Minimum Energy Crossing Point (MECP) program for the crossing point between two spin states.
The MECP is the lowest point where two potential energy surfaces cross. There are a no of software (ORCA, ADF) can calculate it. You can take a look https://www.researchgate.net/publication/278244924_Minimum_Energy_Crossing_Point_-_Tutorial_and_Theory
Data Minimum Energy Crossing Point - Tutorial and Theory
dear Debasish Mandal
I want to calculate crossing point of singlet and triplet state diagrams with gaussian 09. I have read some papers that investigate crossing point with gaussian 09.
Gaussian has no inbuilt program for MECP. Prof JEREMY HARVEY (https://chem.kuleuven.be/en/research/qcpc/tcc/members/00096198 ) developed an MECP program. It is a very simple program and you can compute MECP with the help of G09. You can request Prof JEREMY HARVEY for the program and try it. You can contact me if you need anything more.
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