On Some Ways of Modifying Semiempirical Quantum Chemical Methods
Full article
| Общее |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Original
|
| Conference |
International workshop on electronic structure methods for truly large systems: moving the frontiers in quantum chemistry
01-07 Aug 1994
,
Braunlage
|
| Journal |
International Journal of Quantum Chemistry
ISSN: 0020-7608
, E-ISSN: 1097-461X
|
| Output data |
Year: 1996,
Volume: 58,
Number: 2,
Pages: 175-184
Pages count
: 10
DOI:
10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V
|
| Tags |
SCF-MO METHOD; TRANSITION-METAL ORGANOMETALLICS; HYDROGEN-BONDS; MNDO CALCULATIONS; GROUND-STATES; COMPLEXES; ENERGY; PROTON; MODEL; APPROXIMATIONS |
| Authors |
Zhidomirov G.M.
1
,
Zhanpeisov N.U.
1
,
Zilberberg I.L.
1
,
Yudanov I.V.
1
|
| Affiliations |
|
Funding (1)
|
1
|
International Science Foundation
|
RBH000
|
The problems of semiempirical quantum chemical calculations of (a) spin densities in paramagnetic organometallics, (b) hydrogen bonds, and (c) bond energies and the structure of transition-metal compounds are discussed. Some modifications of the existing semiempirical quantum chemical method are presented. An extended NDDO approximation has been developed. This scheme includes explicit symmetric orthogonalization of the core Hamiltonian and the use of Hellmann's effective core potential for core-electron interaction.