Questions tagged [configuration-interaction]

Questions to do with configuration interaction theory and applications.

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9
votes
1answer
55 views

Extended Hybrid Methods

Hybrid DFT methods, where the functional is supplemented with Hartree-Fock exchange, have become increasingly popular due to their low cost and decent accuracy. Double hybrids, which mix in an MP2 ...
24
votes
2answers
240 views

How to overcome the exponential wall encountered in full configurational interaction methods?

Similar to how a molecular orbital, also known as a 1-electron wavefunction, can be represented with a linear combination of “basis” functions, e.g., atomic orbitals (LCAO): $$\Phi(\mathbf{r})=\sum_i^...
10
votes
1answer
65 views

Are there any programs that can do non-orthogonal CI?

Could you list any programs that can do non-orthogonal CI please?