Skip to main content
. 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 4.

Geometry dependence of the S1 (S2) excitation energy of PSB retinal in vacuo in MR calculations with 6-31G* basis set based on 3-root CAS(6/6) or 6-root CAS(12/12) levels

CASSCF(12/12) CASSCF(6/6) DDCI2+Q(12/12) SORCI+Q(6/6) MRCISD+Q(6/6)
all-trans-6-s-trans
CASSCF geometrya 526 (345) 421 (295) 539 (360) 565 (395) 603 (412)
B3LYP geometry 553 (404) 382 (334) 545 (416) 626 (491) 604 (458)
all-trans-6-s-cis
CASSCF geometryb,c 457 (312) 415 (328) 470 (361) 505 (396) 546 (421)
B3LYP geometryd 545 (391) 467 (350) 551 (412) 610 (475) 604 (493)
11-cis-6-s-cis
B3LYP geometry 535 (383) 362 (313) 541 (403)e 625 (473) 601 (454)
a

Coordinates taken from ref 13. C5-C6 dihedral angle was fixed to its HF value as it relaxed to 6-s-cis minimum.

b

Coordinates taken from ref 12.

c

3-root CASPT2(12/12)/6-31G*: 534 (353) nm12

d

6-root CASPT2(12/12)/ANO at MP2 geometry: 606 (436) nm6

e

3-root DDCI2+Q(6/6)/6-31G*: 556 (370) nm