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. Author manuscript; available in PMC: 2009 Dec 25.
Published in final edited form as: J Phys Chem B. 2008 Dec 25;112(51):16883–16890. doi: 10.1021/jp807172h

Table 5.

The effect of active space size, basis set and Tsel (Eh) in CASSCF and CI calculations on the computed S1 and S2 (in parentheses) vertical excitation energy (nm) of deprotonated SB 11-cis-6-s-cis retinal in vacuo optimized at B3LYP/6-31G* level

Number of Roots
 6
 6
 6
 3
 3
 3
CAS Size
 CAS(12/12)
 CAS(10/10)
 CAS(10/10)
 CAS(6/6)
 CAS(6/6)
 CAS(6/6)
Basis Set 6-31G* 6-31G* BNANO-TZ2P 6-31G* BNANO-TZ2P 6-31G*
CASSCF 285 (231) 285 (230) 285 (230) 246 (231) 247 (235) 246 (231)
Tsel 10-6 10-6 10-6 10-6 10-6 10-7
DDCI2+Q 310 (309) 299 (292) 320 (294) 283 (274) 298 (278) 282 (269)