A series of CASSCF calculations were performed on the ground states of NiCO and FeCO. The contributions of the r interactions are checked by examining the validity of the CASSC calculation to describe the molecule with a particular choice of the active space. The calculation results substantiate tha
✦ LIBER ✦
SCF and CASSCF studies of geometrical rearrangements in LiBO
✍ Scribed by Alexandr V. Nemukhin; Jan E. Almlöf; Anders Heiberg
- Publisher
- Springer
- Year
- 1981
- Tongue
- English
- Weight
- 353 KB
- Volume
- 59
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
CASSCF study of bonding in NiCO and FeCO
✍
Xin Xu; Xin Lü; Nanqin Wang; Qianer Zhang; Masahiro Ehara; Hiroshi Nakatsuji
📂
Article
📅
1999
🏛
John Wiley and Sons
🌐
English
⚖ 236 KB
Electron diffraction study of the struct
Electron diffraction study of the structure of LiBO2and NaBO2metaborate molecules in the vapor state
✍
P. A. Akishin; V. P. Spiridonov
📂
Article
📅
1962
🏛
SP MAIK Nauka/Interperiodica
🌐
English
⚖ 197 KB
On symmetry dilemmas in ab initio SCF st
✍
J.M. McKelvey; G. Berthier
📂
Article
📅
1976
🏛
Elsevier Science
🌐
English
⚖ 628 KB
The Thouiess instability conditions of the a&l radical have been investigated at the ab initia level using minimal and extended A0 basis sets. The main source of R~F-instab~ty is found in its pi-orbital system, but there is tendency for the resulting symmetry dilemma to disappear when approaching th
What does geometric mean, mean geometric
✍
Mark N. Coleman
📂
Article
📅
2008
🏛
John Wiley and Sons
🌐
English
⚖ 286 KB
👁 2 views
Force constants, vibrational frequencies
✍
V. G. Solomonik; V. L. Bugaenko
📂
Article
📅
1990
🏛
SP MAIK Nauka/Interperiodica
🌐
English
⚖ 517 KB
Studies in Beckmann Rearrangement of Sub
✍
Bhushan M. Khadilkar; Dharita J. Upadhyaya
📂
Article
📅
2010
🏛
John Wiley and Sons
⚖ 30 KB