✦ LIBER ✦

Extended floating spherical gaussian basis sets for molecules. Generation procedure and result for H2O

✍ Scribed by Ludwik Adamowicz; Rodney J. Bartlett

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 325 KB
Volume: 105
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85642-0

No coin nor oath required. For personal study only.

✦ Synopsis

A procedure is proposed to generate extended floating spherial sawsian orbital (FSGO) basis sets for molecular SCF ulculations by projecting large basis set SCF results onro FSGOs. This replaces rhc riced for rcpcared evaluation of energ inregrals and SCF iterations for exrensive non-bnear optimizations of FSGOs.

📜 SIMILAR VOLUMES

Extended floating spherical Gaussian bas

Extended floating spherical Gaussian basis sets for molecules. Alternative correlating orbitals for molecular energy calculations

✍ Ludwik Adamowicz; Rodney J. Bartlett 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 398 KB

A procedure previousiy described for representin: Iarge basis SCFresultsin rerms of a smalicr floating spherical Gaussian orbital (FSGO) basis set is generalized IO apply to the virrual orbit& from 111~ SCF calculation. This provides 3 rnc~hod for systematically reducing the dimensions of the virtua

Extended floating spherical Gaussian bas

Extended floating spherical Gaussian basis sets for Molecules. FSGO basis for use in advanced correlated calculations of electronic structures

✍ Ludwik Adamowicz; Rodney J. Bartlett 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 382 KB

Structural changes as a function of tors

Structural changes as a function of torsional motion studied by ab initio calculations part 4. The dependence of the dynamic behavior of the structural parameters for H2O2 and H2S2 on basis sets and comparison with experimental results

✍ Svein Samdal; Vladimir S. Mastryukov; James E. Boggs 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 356 KB