Cusped-gaussian molecular wavefunctions. Part 1.—LiH as an example
- 1 January 1975
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 71, 921-925
- https://doi.org/10.1039/f29757100921
Abstract
SCF calculations for the ground state of LiH suggest that a cusped-gaussian basis may be superior to an all-gaussian basis with respect to both the size of basis and the computational time required to produce a given accuracy of the energy and wavefunction of a molecular system.Keywords
This publication has 0 references indexed in Scilit: