Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference averaged quadratic coupled-cluster gradients, and the conical intersection formed by the 1 1B1(σ-π*) and 2 1A1(π-π*) states

Journal of Chemical Physics

Volumn 114, Issue 2, 2001, Pages 746-757

  Dallos, Michal ^b   Müller, Thomas ^b   Lischka, Hans ^b   Shepard, Ron ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b NONE

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRAINT THEORY; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; EXTRAPOLATION; OPTIMIZATION; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; ULTRAVIOLET SPECTROSCOPY;

CONICAL INTERSECTIONS; EXCITATION ENERGIES; MULTIREFERENCE AVERAGED QUADRATIC COUPLED CLUSTERS (MR-AQCC);

FORMALDEHYDE;

EID: 0342592243     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1331107     Document Type: Article

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