<<TableOfContents: execution failed [list index out of range] (see also the log)>>
TD-DFT
test104.inp #---------------------------------------------------------------------- # Gradient projection method for CI between T1 and T2 by TDDFT BHHLYP/6-31G # $COMPASS Title C2H4 Molecule test run Basis 6-31G Geometry C 0.00105315 -0.00093169 1.39922525 C 0.00050809 -0.00028384 -1.39806728 H 0.06224101 -0.93329897 0.85576072 H -0.06090876 0.99435816 0.98003673 H 0.06239763 0.93551513 -0.85894555 H -0.06541848 -0.99537328 -0.97815399 END geometry nosym skeleton $END $bdfopt iprt 3 imulti 2 maxcycle 50 tolgrad 1.d-4 tolstep 5.d-3 tolene 1.d-6 $end $xuanyuan direct $end $SCF RKS charge 0 spin 1 atomorb DFT BHHLYP $END $tddft imethod 1 isf 1 itda 1 nexit 5 idiag 1 istore 1 crit_e 1.d-8 crit_vec 1.d-6 lefteig ialda 4 $end $resp geom norder 1 method 2 iroot 1 nfiles 1 $end $resp geom norder 1 method 2 iroot 2 nfiles 1 $end $resp iprt 1 QUAD FNAC double norder 1 method 2 nfiles 1 pairs 1 1 1 1 1 1 2 $end
CASSCF
# Yibo Lei 2021.10.28 #---------------------------------------------------------------------- # Gradient projection method for CI between S1 and S2 by SA3-CASSCF(4,4)/6-31G # $COMPASS Title C2H4 Molecule test run Basis 6-31G Geometry C -0.15706002 0.00190775 0.83652009 C 0.15008784 -0.00133762 -0.83154671 H 0.03427061 -0.96458044 1.25530646 H 0.06498491 0.96390175 1.24999388 H -0.05275481 0.96366210 -1.24919243 H -0.03963123 -0.96356671 -1.26123252 END geometry nosym check norotate saorb $END $bdfopt iprt 3 imulti 2 tolgrad 1.d-4 tolstep 5.d-3 tolene 1.d-5 check $end $xuanyuan $end $SCF RHF charge 0 spin 1 atomorb $END $mcscf close 6 active 4 actele 4 spin 1 roots 3 3 1 symmetry 1 guess read molden quasi $end $grad double nrootgrad 2 maxiter 500 mxiter 200 cutcpmc 1.d-4 $end $grad double nrootgrad 3 maxiter 500 mxiter 200 cutcpmc 1.d-4 $end $grad fnac 2 3 maxiter 500 mxiter 200 cutcpmc 1.d-4 $end