All Questions
Tagged with multi-reference computational-chemistry
4 questions with no upvoted or accepted answers
5
votes
0
answers
447
views
What is the theoretical justification for state averaging in SA-CASSCF?
According to the molpro manual, section 7.3:
In order to compute excited states it is usually best to optimize the
energy average for all states under consideration. This avoids
root-flipping ...
- 1,026
4
votes
0
answers
158
views
How can I save and read the CI vector during CASSCF calculations in Gaussian?
I have searched through the GAUSSIAN 16 manual and have not been able to solve these two related issues:
(1) I want to be able to save the CI vector and load it as an initial guess for a different ...
- 1,026
1
vote
0
answers
30
views
Charge Transfer and Multireference Methods
I have read in literature that systems that exhibit "high charge-transfer character" are best treated using multireference/multiconfigurational methods. Why is that? What makes such a system ...
- 11
1
vote
0
answers
30
views
How can I understand if my system has degenerate electronic configuration?
How can I understand if my system has degenerate electronic configuration?
I'm running some post-HF methods and in the meanwhile try to understand which is the most accurate method for my system. ...
- 11