✦ LIBER ✦

Contraction of gaussian basis sets and the total energy of fcc copper

✍ Scribed by D. Bagayoko

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 458 KB
Volume: 24
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560240857

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Total energies of molecules with the loc

Total energies of molecules with the local density functional approximation and gaussian basis sets

✍ Kazuo Kitaura; Chikatoshi Satoko; Keiji Morokuma 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 504 KB

Is Augst 1979 TOTAL ENERGIES OF MOLECULES WITH THE LOCAL DENSITY FUNCTIONAL APPROXIMATION AND GAUSSLAN BASIS SETS ELIZUO KITAURA, Chikatoshi SATOKO end Keiji biOROKUhlA Im~inirc for \_tIokcuIar Scimcr. ni.daiji\_ Okazaki 4-M. Japan Rtxched 2 1 11.~ 1979 Total energies of small molecuk~ xtere calcula

Direct calculation of the energy gradien

Direct calculation of the energy gradient with cartesian Gaussian basis sets

✍ Hanspeter Huber; Petr Čársky; Rudolf Zahradník 📂 Article 📅 1976 🏛 Springer 🌐 English ⚖ 242 KB

Gaussian basis functions for use in mole

Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms

✍ T.H. Dunning Jr. 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 500 KB

Efficiency of numerical basis sets for p

Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets

✍ Yasuji Inada; Hideo Orita 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 362 KB

## Abstract Binding energies of selected hydrogen bonded complexes have been calculated within the framework of density functional theory (DFT) method to discuss the efficiency of numerical basis sets implemented in the DFT code DMol^3^ in comparison with Gaussian basis sets. The corrections of bas

Relativistic many-body perturbation-theo

Relativistic many-body perturbation-theory calculations on Kr: accurate representation of second- and third-order energies with contracted Gaussian basis set

✍ Yasuyuki Ishikawa 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 552 KB

Comparison of slater and contracted gaus

Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O

✍ R.P. Hosteny; R.R. Gilman; T.H. Dunning Jr.; A. Pipano; I. Shavitt 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 303 KB

A series of SCF and CI calculations for the electronic ground state of H,O have been carried out with two different 14-function basis sets; one a Clementi-type double zeta ST0 l%sis and the other a contracted GTO set. The results obtained with the two bases are compared and analyzed in terms of inne