ROHF Theory Made Simple

Details ROHF Theory Made Simple ROHF Theory Made Simple

2010-08-10

arxiv.org/abs/1008.1607v1

J. Chem. Phys. 133, 141102 (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

Restricted open-shell Hartree-Fock (ROHF) theory is formulated as a projected self-consistent unrestricted HF (UHF) model by mathematically constraining spin density eigenvalues. The resulting constrained UHF (CUHF) wave function is identical to that obtained from Roothaan's effective Fock operator. Our $\alpha$ and $\beta$ CUHF Fock operators are parameter-free and have canonical orbitals and orbital energies that are physically meaningful as in UHF, except for eliminating spin contamination. The present approach removes ambiguities in ROHF orbital energies and the non-uniqueness of methods that build upon them. We present benchmarks to demonstrate CUHF physical correctness and good agreement with experimental results.

Affiliated with

Also associated with

No associations

Rating

ROHF Theory Made Simple does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with ROHF Theory Made Simple, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and ROHF Theory Made Simple will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-582679