Spline bases for atomic calculations
- 1 January 1976
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 64 (1) , 432-433
- https://doi.org/10.1063/1.431942
Abstract
The use of spline bases has been proposed for ab initio electronic structure calculations. They offer the apparent advantage that no nonlinear parmameters occur, so that exponent optimization is unnecessary, and the number of two‐electron integrals in SCF calculations increases only as n2 rather than n4 where n is the number of basis functions. The results of test calculations on the helium atom are reported in this note. Analysis of the computer time required to achieve accuracy comparable to other methods indicates that spline bases are not suitable for SCF calculations. (AIP)Keywords
This publication has 2 references indexed in Scilit:
- Spline representation. I. Linear spline bases for atomic calculationsThe Journal of Chemical Physics, 1974
- Even-tempered atomic orbitals. II. Atomic SCF wavefunctions in terms of even-tempered exponential basesThe Journal of Chemical Physics, 1973