<<TableOfContents: execution failed [list index out of range] (see also the log)>>
TD-DFT
$COMPASS Title CH2 Molecule test run, cc-pvqz Basis 3-21g Geometry O 0.000000 0.000000 0.243991 H 0.000000 1.178727 -0.45964 H 0.000000 -1.178727 -0.45964 End geometry Check Skeleton $END $bdfopt $end $XUANYUAN $END $SCF RHF $END $tddft imethod 1 itda 0 idiag 1 istore 1 iexit 1 crit_e 1.d-8 crit_vec 1.d-6 $end $resp geom norder 1 method 2 states 1 1 4 1 nfiles 1 $end
CASSCF
# Yibo Lei, 2021.10.28 #---------------------------------------------------------------------- # Geometric optimization of T1 by SA2-CASSCF(4,4)/6-31G # $COMPASS Title C6H6 test run, cc-pvdz Basis 6-31G Geometry C 0.00000373 0.00000493 0.66789017 C -0.00001203 -0.00000431 -0.66791647 H 0.71651373 -0.53471753 1.31749034 H -0.71649838 0.53472410 1.31749465 H 0.71707430 0.53383897 -1.31766051 H -0.71710642 -0.53387717 -1.31763176 End geometry nosym norotate saorb $END $bdfopt iprt 3 imulti 0 tolgrad 1.d-4 tolstep 5.d-3 tolene 1.d-5 $end $XUANYUAN $END $SCF rhf spin 1 atomorb $END $MCSCF close 6 active 4 actele 4 mixci 2 1 3 1 1 1 1 ROOTPRT 1 roots 2 2 1 prtcri 0.1 molden guess read $END $grad nrootgrad 2 double maxiter 500 mxiter 200 cutcpmc 1.d-4 $end