9
votes
Accepted
What are the references in multi-reference methods?
I hope this basic example helps you to see the difference. I'll denote configurations by simple tuples where each number indicates the occupation of a spatial orbital, with increasing energy from left ...
- 951
8
votes
What are the references in multi-reference methods?
Rather than starting with a single-determinant (single-reference) such as the Hartree-Fock determinant which is obtained by an HF-SCF calculation, multi-reference methods such as MRCI, MR-ACPF, MR-...
3
votes
Accepted
In Molpro, how to calculate the orbital angular momentum?
"However they are listed with parity -1, and: "Expectation values are
only nonzero for symmetric operators (parity=1)"."
This matches the ...
3
votes
In Molpro, how do I get the two-electron operator for angular momentum from a CI calculation?
In the first sentence of this Introduction to MOLPRO, MOLPRO is described as a "system of programs", not just one program.
The first link you provided is for the program called ...
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