✦ LIBER ✦
Energy gradient in a multi-configurational SCF formalism and its application to geometry optimization of trimethylene diradicals
✍ Scribed by Shigeki Kato; Keiji Morokuma
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 493 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Prc\iour methods of analytic eahtation oC ths potential cncg? pltxiient with tcspcct to nuclear axwdinxcs hate been limited to sinslc dctcrminant llxtte-I-o& xtrcfunctions. An c\pr&on and a practical mcthnd arc prcslrntcd fnr anaiylic gralimr crdu;ltion for MCSCI' t\avcfunctionr of twtain witlcly applktblc t)pcs A gwtnctry optintilation of tri: mcthylcnc diradial rhction interntediatcs has been xtu~ll~ accontplirhrd by the use 01' the snrrgk' pdicnt for an ab tmtio MC SCI' w3vcfunction.