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A study of convergence in AB initio SCF calculations

✍ Scribed by C. Kozmuiza; Zs. Ozoróczy

Book ID
112997900
Publisher
Springer-Verlag
Year
1981
Weight
297 KB
Volume
51
Category
Article
ISSN
0001-6705

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📜 SIMILAR VOLUMES

Ab-initio SCF calculations by a generali
Ab-initio SCF calculations by a generalized coupling operator method
✍ Yasuyuki Ishikawa 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 501 KB

A gcneratizzd coupling operator proposed by Hirao and Nakatsuji has been modified to a form convenient for abinitio SCF ealctitions on polyatomic rnolcculcs t&icing into account the fact that the hermitenn conditions for Lqronge multipliers among closed-shell orbitals is automaticaHy fulfilled. The

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✍ Alfred Karpfen 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 391 KB

## Abstract The various computational procedures for treating the problem of lattice summations in __ab initio__ crystal orbital calculations are briefly reviewed and the cutoff problem is discussed. Several numerical examples are presented for demonstrating the fast convergence of the total energy

Ab initio SCF calculations on low-energy
Ab initio SCF calculations on low-energy conformers of cyclohexaglycine
✍ Hans-Joachim Böhm; Stefan Brode 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 653 KB

## Abstract Results from __ab initio__ self‐consistent field (SCF) calculations with a 3‐21G and a double‐zeta‐plus polarization (DZP) basis set on four low‐energy conformations of cyclohexaglycine are reported. In agreement with results from semiempirical and molecular mechanics force field calcul