Abstract
We present a pseudospectral formulation of the multireference single and double excitation configuration interaction method. A formal scaling advantage is achieved and practical timings are presented. The accuracy of the pseudospectral approximation within this method is probed for a variety of test cases. The method is typically accurate to within 1 mhartree while being up to six times faster than conventional codes.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 7564-7572 |
| Number of pages | 9 |
| Journal | The Journal of chemical physics |
| Volume | 102 |
| Issue number | 19 |
| DOIs | |
| State | Published - 1995 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry