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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2024-03-21 11:33:37
- vkj
- Member
- Registered: 2019-04-10
- Posts: 29
2-el transition densities for MS-CASPT2 JobMix
Dear developers/users
It seems that RASSI doesnt print the 2-el transition densities , when given the (X)MS-CASPT2 JobMix , with the HEFF keyword. The resulting TRD files only contain the 1-el transition density at bottom. My input is
&RASSI
HEFF
TRD2If i remove the HEFF keyword, I do get the 2-el transition densities, but in this case RASSI rediagoaizes the JobMix and I get the densities of CASSCF wavefunctions. Is there a way to get the 2-el transition densities for the CASPT2 JobMix wavefunctions ?
VKJ
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#2 2024-03-21 13:46:36
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: 2-el transition densities for MS-CASPT2 JobMix
Probably not. With HEFF (or EJOB) you're saying, among other things, that you don't want RASSI to compute the Hamiltonian matrix, and therefore I guess it will skip 2-electron integrals (and TDMs) because they're not needed.
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