Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".
Pages: 1
#1 2016-02-03 13:22:31
- abid
- Member
- Registered: 2015-11-12
- Posts: 41
Positive energy in RASSCF
Dear All
I am trying to calculate effects of dipole placed at reasonable distance from molecule of interest. What does this mean if we get positive energy in RASSCF calculations e.g
printout of CI-coefficients larger than 0.05 for root 1
energy= 110.014122
Thanks
Offline
#2 2016-02-04 09:20:39
- Steven
- Administrator
- From: Lund
- Registered: 2015-11-03
- Posts: 95
Re: Positive energy in RASSCF
Maybe you added charges that are repulsive?
Always check the orbitals.
Offline
#3 2016-02-04 12:18:38
- abid
- Member
- Registered: 2015-11-12
- Posts: 41
Re: Positive energy in RASSCF
I have added +1 and -1 which are attractive, but may be the position at which I am placing these charges creates a potential due to which I get such results,
Offline
Pages: 1
Last refresh: Today 06:40:52