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A hybrid technique of orthonormality constrained orbital optimization in SCF calculations

✍ Scribed by Sankar PrasadBhattacharyya; Debashis Mukherjee


Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
705 KB
Volume
20
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES


A technique for orbital exponent optimiz
✍ G. M. Loubriel; R. G. Selsby 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 497 KB

## Abstract A technique for Slater orbital exponent optimization in an HFSCFLCAOMO calculation is proposed in which orbital exponent variation is incorporated into the SCF scheme. This is accomplished by rewriting Slater's rules so that the shielding terms depend on the molecular charge distribu