ZIB

Hits per page

hit 1 - 1 | 1 hit

Sorting

Electronic Resource

On the use of local basis sets for localized molecular orbitals (1980)

Stoll, Hermann ; Wagenblast, Gerhard ; Preuβ, Heinzwerner

Springer

Theoretical chemistry accounts 57 (1980), S. 169-178

add to mindlist on the mindlist

Details

ISSN: 1432-2234

Keywords: Localized molecular orbitals ; Local basis sets ; Direct energy minimization

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Two procedures are discussed for the direct variational optimization of localized molecular orbitals which are expanded in local subsets of the molecular basis set. It is shown that a Newton-Raphson approach is more efficient than an iterative diagonalization scheme. The effect of the basis-set truncation on the quality ofab-initio SCF results is investigated for Be, Li2, HF, H2O, NH3, CH4 and C2H6.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00574903

Permalink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit