Contents
#---------------------------------------------------------------------- # Gradient projection method for ISC between S0 and T1 by TDDFT BHHLYP/6-31G # $COMPASS Title C2H4 Molecule test run Basis 6-31G Geometry C -0.00000141 0.00000353 0.72393424 C 0.00000417 -0.00000109 -0.72393515 H 0.73780975 -0.54421247 1.29907106 H -0.73778145 0.54421417 1.29907329 H 0.73777374 0.54421576 -1.29907129 H -0.73779427 -0.54423609 -1.29906321 END geometry nosym skeleton $END $bdfopt iprt 3 imulti 2 # set 1: Penalty function method maxcycle 50 tolgrad 1.d-4 tolstep 5.d-3 tolene 1.d-6 noncouple # need not interstate coupling gradient which is default for imulti = 1 $end $xuanyuan direct $end $SCF RKS charge 0 spin 1 atomorb DFT BHHLYP $END $resp geom norder 1 method 1 $end $tddft imethod 1 isf 1 nexit 5 itda 1 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 $end
Alternatively, the T1 state can be described by SCF:
#---------------------------------------------------------------------- # Gradient projection method for ISC between S0 and T1 by BHHLYP/6-31G # $COMPASS Title C2H4 Molecule test run Basis 6-31G Geometry C -0.00000141 0.00000353 0.72393424 C 0.00000417 -0.00000109 -0.72393515 H 0.73780975 -0.54421247 1.29907106 H -0.73778145 0.54421417 1.29907329 H 0.73777374 0.54421576 -1.29907129 H -0.73779427 -0.54423609 -1.29906321 END geometry nosym skeleton $END $bdfopt iprt 3 imulti 2 maxcycle 50 tolgrad 1.d-4 tolstep 5.d-3 tolene 1.d-6 noncouple $end $xuanyuan direct $end $SCF RKS charge 0 spin 1 atomorb DFT BHHLYP $END $resp geom norder 1 method 1 $end $SCF UKS charge 0 spin 3 atomorb DFT BHHLYP $END $resp geom norder 1 method 1 $end
#---------------------------------------------------------------------- # Gradient projection method for ISC between S0 and 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 2 tolgrad 1.d-4 tolstep 5.d-3 tolene 1.d-5 noncouple $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 1 double maxiter 500 mxiter 200 cutcpmc 1.d-4 $end $grad nrootgrad 2 double maxiter 500 mxiter 200 cutcpmc 1.d-4 $end