ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A linked, size-extensive multireference coupled-cluster method (MRCC) is presented, and has been used to calculate the ionization potentials and excitation energies of the interesting molecules ketene and diazomethane. Comparisons are made with experimental numbers and theoretical results from configuration-interaction (CI) studies. Good agreement is found between the MRCC results, CI calculations, and experiment.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.455873