Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method

dc.contributor.author	Chattopadhyay, S
dc.contributor.author	Chaudhuri, R. K
dc.contributor.author	Mahapatra, U. S
dc.date.accessioned	2010-05-10T13:59:30Z
dc.date.available	2010-05-10T13:59:30Z
dc.date.issued	2010-05
dc.identifier.citation	Chemical Physics Letters, Vol. 491, No. 1 - 3, pp. 102 - 108	en
dc.identifier.issn	0009-2614
dc.identifier.uri	http://hdl.handle.net/2248/5112
dc.description	Restricted Access
dc.description.abstract	Improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient theory has been used to investigate geometrical parameters, vibrational frequencies and excitation energies of m-benzyne and phenol using different reference spaces and basis sets. Compared to the results obtained via CASSCF treatments, it has been found that the IVO-CASCI gradient method provides very satisfactory results with low computational cost. IVO-CASCI values compare reasonably well with the earlier established theoretical results and experimental values whenever available.	en
dc.language.iso	en	en
dc.publisher	Elsevier	en
dc.relation.uri	http://dx.doi.org/10.1016/j.cplett.2010.04.005	en
dc.rights	© Elsevier	en
dc.subject	Electronic-Structure	en
dc.subject	Fluorescence	en
dc.subject	Diradicals	en
dc.subject	Spectra	en
dc.subject	States	en
dc.subject	Field	en
dc.title	Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method	en
dc.type	Article	en