Accurate ab initio potential of CO(X1∑+) at low cost via correlation scaling and extrapolation method

Journal of Quantitative Spectroscopy and Radiative Transfer

Volumn 112, Issue 14, 2011, Pages 2296-2302

  Liu, Y F ^a   Jia, Y ^a   Shi, D H ^a   Sun, J F ^a  

^a HENAN NORMAL UNIVERSITY   (China)

Author keywords

Complete basis set limit; MRCI(Q); Potential energy curve; Spectroscopic constants

Indexed keywords

AB INITIO; BASIS SETS; COMPLETE ACTIVE SPACE; COMPLETE BASIS SET LIMIT; DAVIDSON; EXPERIMENTAL DATA; EXTRAPOLATION METHODS; HIGH QUALITY; LOW COSTS; MOLECULAR POTENTIAL; MRCI(Q); MULTIREFERENCE CONFIGURATION; POTENTIAL ENERGY CURVE; POTENTIAL ENERGY CURVES; SELF-CONSISTENT FIELD ENERGIES; SPECTROSCOPIC CONSTANTS;

CALCULATIONS; POTENTIAL ENERGY;

EXTRAPOLATION;

CARBON MONOXIDE; CORRELATION; NUMERICAL METHOD; POTENTIAL ENERGY;

EID: 80051574007     PISSN: 00224073     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jqsrt.2011.06.008     Document Type: Article

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