✦ LIBER ✦

Application of an improved self-consistent field method for molecular systems in the representation of basis expansions

✍ Scribed by S. E. Krestnikov

Book ID: 112462164
Publisher: SP MAIK Nauka/Interperiodica
Year: 1977
Tongue: English
Weight: 530 KB
Volume: 30
Category: Article
ISSN: 0040-5779
DOI: 10.1007/bf01029364

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

An algorithm for the use of symmetry in

An algorithm for the use of symmetry in molecular self-consistent-field calculations

✍ N.W. Winter; W.C. Ermler; R.M. Pitzer 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 330 KB

The application of a simple relationship between atomic orbital integrals and symmetry orbital integrals is described in connection with traditional uses of symmetry. The simple modifications for impIementation in the POLYATOM molecular self-consistent-field programs arc given and discussed. Example

Hierarchical expansion of the kinetic en

Hierarchical expansion of the kinetic energy operator in curvilinear coordinates for the vibrational self-consistent field method

✍ Strobusch, D.; Scheurer, Ch. 📂 Article 📅 2011 🏛 American Institute of Physics 🌐 English ⚖ 791 KB

Performance of local orbital basis sets

Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

✍ Hübener, H.; Pérez-Osorio, M. A.; Ordejón, P.; Giustino, F. 📂 Article 📅 2012 🏛 Springer 🌐 English ⚖ 552 KB

The Density Matrix in Self-Consistent Fi

The Density Matrix in Self-Consistent Field Theory. II. Applications in the Molecular Orbital Theory of Conjugated Systems

✍ McWeeny, R. 📂 Article 📅 1956 🏛 The Royal Society 🌐 English ⚖ 639 KB

Improvement of side-chain modeling in pr

Improvement of side-chain modeling in proteins with the self-consistent mean field theory method based on an analysis of the factors influencing prediction

✍ Joaquim Mendes; Cláudio M. Soares; Maria Arménia Carrondo 📂 Article 📅 1999 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 366 KB 👁 3 views

With the objective of improving side-chain conformation prediction, we have analyzed the influence of various factors on prediction by the Self-Consistent Mean Field Theory method, applied to a set of high resolution x-ray protein structure models. These factors may be classed as variations in the m

Full-variational treatment of GTF basis

Full-variational treatment of GTF basis sets for molecular orbitals: application to interactions in the helium dimer under an electrostatic field

✍ Kento Taneda; Kazuhide Mori 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 184 KB