dorsal/arxiv
View SchemaMolecular calculations with B functions
| Authors | E. O. Steinborn, H. H. H. Homeier, I. Ema, R. Lopez, G. Ramirez |
|---|---|
| Categories | |
| ArXiv ID | physics/9812049 |
| URL | https://arxiv.org/abs/physics/9812049 |
| DOI | 10.1002/(SICI)1097-461X(2000)76:2<244::AID-QUA13>3.0.CO;2-T |
Abstract
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals, and the three-center nuclear attraction integrals are computed by direct procedures, using previously developed algorithms. The three- and four-center electron repulsion integrals are computed by means of Gaussian expansions of the B functions. A new procedure for obtaining these expansions is also reported. Some results on full molecular calculations are included to show the capabilities of the program and the quality of the B functions to represent the electronic functions in molecules.
{
"annotation_id": "7a1ea1de-f13a-4d08-a57b-74d5017827c3",
"date_created": "2026-03-02T18:01:21.844000Z",
"date_modified": "2026-03-02T18:01:21.844000Z",
"file_hash": "77c757a21f256024117f1bec53d70c0b7076ef9be2d8df2579acf014f7d6bfa6",
"private": false,
"record": {
"abstract": "A program for molecular calculations with B functions is reported and its\nperformance is analyzed. All the one- and two-center integrals, and the\nthree-center nuclear attraction integrals are computed by direct procedures,\nusing previously developed algorithms. The three- and four-center electron\nrepulsion integrals are computed by means of Gaussian expansions of the B\nfunctions. A new procedure for obtaining these expansions is also reported.\nSome results on full molecular calculations are included to show the\ncapabilities of the program and the quality of the B functions to represent the\nelectronic functions in molecules.",
"arxiv_id": "physics/9812049",
"authors": [
"E. O. Steinborn",
"H. H. H. Homeier",
"I. Ema",
"R. Lopez",
"G. Ramirez"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1002/(SICI)1097-461X(2000)76:2\u003c244::AID-QUA13\u003e3.0.CO;2-T",
"title": "Molecular calculations with B functions",
"url": "https://arxiv.org/abs/physics/9812049"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "16b602d6-6b69-4d5c-b47b-3508a1f7d8d1",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}