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 3.

S1 and S2 vertical excitation energies (nm) for PSB all-trans-6-s-trans retinal in vacuo at various CI/6-31G* levels along with CASSCF and TD-B3LYP results at the B3LYP/6-31G*-optimized geometry

Method S1 S2
TD-B3LYP 501 380
CASSCF(12/12)a 553 404
CASSCF(6/6) 382 334
DDCI2+Q(12/12)a 545 416
DDCI2+Q(6/6) 559 385
DDACPF/2a-2(12/12)a 527 394
DDCI3+Q(6/6) 640 474
SORCI+Q(6/6) 626 491
MRCISD+Q(6/6) 604 458
a

6-root CAS(12/12) results are given for comparison.