All Questions
Tagged with multi-reference electronic-configuration
4 questions
3
votes
0
answers
69
views
Is configuration interaction able to produce degenerate ground states?
I am new to multi-determinant theories. What motivates me in asking this question is the following observation: Consider the Dyson orbital of a $\ce{CO2}$ molecule whose axis is parallel to the $z$ ...
- 261
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
9
votes
1
answer
4k
views
What are complete active space methods and how are such spaces defined for molecules?
I am new to computational chemistry and would like to know about the active space and inactive space terminologies in MCSCF type calculations.
For understanding this I have four systems:
$\ce{H2O}$
...
- 1,582
7
votes
2
answers
171
views
What is a good (small) model system for ligand metal charge transfer practises?
I am looking for an easy to calculate model system in which I could see a ligand metal charge transfer. Basically I am looking for a model complex, that might have the metal/ligand in different ...
- 44.4k