DETERMINATION OF CONTRACTED ATOMIC BASIS-SETS FOR THE STUDY OF CN- - APPLICATION TO THE MCSCF CALCULATIONS OF ITS SPECTROSCOPIC CONSTANTS

Authors
FLAMENT JP TADJEDDINE M
Citation
Jp. Flament et M. Tadjeddine, DETERMINATION OF CONTRACTED ATOMIC BASIS-SETS FOR THE STUDY OF CN- - APPLICATION TO THE MCSCF CALCULATIONS OF ITS SPECTROSCOPIC CONSTANTS, Journal of molecular structure. Theochem, 330, 1995, pp. 155-160
Citations number
32
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
330
Year of publication
1995
Pages
155 - 160
Database
ISI
SICI code
0166-1280(1995)330:<155:DOCABF>2.0.ZU;2-Z
Abstract
Contracted atomic basis sets have been constructed from ANOs in order to describe the ground and excited states of C and N and their anions. Application is given with the MCSCF calculation of the vibration freq uency of CN- and of other spectroscopic constants. A procedure is prop osed to do MCSCF calculations when some problems of convergence arise.