Abstract
An atomic Dirac-Fock-Roothaan program is described for generalized average energy of configurations using Gaussian-type basis functions. It can treat three kinds of atomic nuclear models of point charge, uniformly charged sphere, and Gaussian proton-charge distribution. It runs within first memories or uses disk file for intermediate storage of two-electron integrals so that any calculations using basis sets of very large sizes can be performed.
| Original language | English |
|---|---|
| Pages (from-to) | 218-234 |
| Number of pages | 17 |
| Journal | Computer Physics Communications |
| Volume | 139 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - Sept 15 2001 |
All Science Journal Classification (ASJC) codes
- Hardware and Architecture
- Physics and Astronomy(all)