Full-text resources of PSJD and other databases are now available in the new Library of Science.
Visit https://bibliotekanauki.pl

Refine search results

Journals help

  1. 1 Open Chemistry

Years help

  1. 1 2011

Authors help

  1. 1 Pye C.

Preferences help
Polish version English version Language
enabled [disable] Abstract
Number of results

Results found: 1

Number of results on page
first rewind previous Page / 1 next fast forward last

Search results

Search:
in the keywords:  Geometry optimization
help Sort By:

help Limit search:
first rewind previous Page / 1 next fast forward last
1
Content available remote

An analysis of SCF and geometry convergence for diatomic molecules

100%
Pye C.
Open Chemistry
|
2011
|
vol. 9
|
issue 4
567-571
EN
A geometry and SCF convergence study of Hartree-Fock calculations using the 6-31G* basis set is carried out on the set of all possible diatomic molecules formed from atoms with Z≤36. The utility of Hartree-Fock calculations using the smaller STO-3G basis set to improve the convergence behavior is demonstrated. [...]
first rewind previous Page / 1 next fast forward last
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.