## Abstract A RHF energy minimization procedure based on the treatment outlined in Part I of this series of articles is presented. Test calculations performed on several closed‐ and open‐shell systems show that the present procedure is definitely superior to the conventional SCF methods. In particu
Dirac-Hartree-Fock theory and computational procedure for molecules
✍ Scribed by Sambhu N. Datta; Carl S. Ewig
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 255 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
A new code has been written to perform relativistic Dirac-Fock self-consistent field (SCF) calculations on closed-shell molecules of any symmetry. The choice of the basis set allows us to work at different levels of approximation depending on the precision required. Calculations on the H2Po molecule
W&ieIectron tnnsitions cau be induced via electron correlation. However, in many cases, such transItIons can atso be understood in terms of orbitaI relaxation and their probabiIity can be estimated from theAWe&on Hartree-Fock theory of transitions. Thus, even when complex aIgorIthms, like the RPA, f
Moller-Plesset perturbation theory is developed to second order for a selection of Kramers-restricted Dirac-Hartree-Fock closed-and open-shell reference wavefunctions. The open-shell wavefunctions considered are limited to those with no more than two electrons in open shells, but include the case of
Two approaches for forming the J-matrix of ab initio density functional theory calculations in time scaling linearly with molecular size are compared in terms of accuracy and efficiency.