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⇤ ← Revision 1 as of 2021-04-27 14:05:21
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| == TD-DFT == | == CASSCF == |
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| # Gradient projection method for CI between T1 and T2 by TDDFT BHHLYP/6-31G | # Gradient projection method for CI between S1 and S2 by SA3-CASSCF(4,4)/6-31G |
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| 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 |
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 |
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| skeleton | |
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| 2 maxcycle 50 |
1 |
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| 1.d-6 | 1.d-5 |
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| direct | |
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| RKS | RHF |
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| DFT BHHLYP |
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| $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 |
%cp $BDF_WORKDIR/$BDFTASK.scforb $BDF_WORKDIR/$BDFTASK.inporb $expandmo vcmo occao 2 2 minbas 4 1C|2P-1 1C|2P0 2C|2P-1 2C|2P0 |
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| $resp geom norder 1 method 2 iroot 1 nfiles 1 |
%cp $BDF_WORKDIR/$BDFTASK.exporb $BDF_WORKDIR/$BDFTASK.inporb $mcscf close 6 active 4 actele 4 spin 1 roots 3 3 1 symmetry 1 guess read molden quasi icas |
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| $resp geom norder 1 method 2 iroot 2 nfiles 1 |
$grad nrootgrad 2 double maxiter 500 mxiter 50 cutcpmc 1.d-5 |
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| $resp iprt 1 QUAD FNAC |
$grad nrootgrad 3 |
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| norder 1 method 2 nfiles 1 pairs 1 1 1 1 1 1 2 |
maxiter 500 mxiter 50 cutcpmc 1.d-5 |
Conical intersection opt
Contents
CASSCF
#---------------------------------------------------------------------- # 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 $END $bdfopt iprt 3 imulti 1 tolgrad 1.d-3 tolene 1.d-5 $end $xuanyuan $end $SCF RHF charge 0 spin 1 atomorb $END %cp $BDF_WORKDIR/$BDFTASK.scforb $BDF_WORKDIR/$BDFTASK.inporb $expandmo vcmo occao 2 2 minbas 4 1C|2P-1 1C|2P0 2C|2P-1 2C|2P0 $end %cp $BDF_WORKDIR/$BDFTASK.exporb $BDF_WORKDIR/$BDFTASK.inporb $mcscf close 6 active 4 actele 4 spin 1 roots 3 3 1 symmetry 1 guess read molden quasi icas $end $grad nrootgrad 2 double maxiter 500 mxiter 50 cutcpmc 1.d-5 $end $grad nrootgrad 3 double maxiter 500 mxiter 50 cutcpmc 1.d-5 $end