Anne Le
tuc59193@temple.edu
This is my first time running MCSCF calculation with Firefly. I am optimizing for a conical intersection between the ground state (S0) and the first excited state (S1) with five states in the average. This is my input,
INPUT CARD> $CONTRL SCFTYP=MCSCF RUNTYP=optimize inttyp=hondo
INPUT CARD> icut=12 d5=.true. nzvar=1 $END
INPUT CARD> $SYSTEM MWORDS=200 nojac=1 kdiag=0 $END
INPUT CARD> $moorth nostf=1 nozero=1 tole=0 tolz=0 syms=1 symden=1 symvec=1 $end
INPUT CARD> $BASIS EXTFIL=.t. gbasis=cc-pvdz $END
INPUT CARD> $GUESS GUESS=MOREAD NORB=189 $END
INPUT CARD> $trans altpar=.t. mptran=2 dirtrf=.t. mode=112 $end
INPUT CARD> $DRT NMCC=32 NDOC=7 NVAL=4 GROUP=C1 FORS=.t. $END
INPUT CARD> $GUGDIA NSTATE=11 ITERMX=300 cvgtol=1d-7 memmax=999999 $end
INPUT CARD> $GUGDM2 cutoff=1d-12 WSTATE(1)=1,1,1,1,1 $end
INPUT CARD> $GUGEM CUTOFF=1.0D-15 $END
INPUT CARD> $MCSCF CISTEP=GUGA soscf=.t. fullnr=.f. ISTATE=1 acurcy=3d-8
INPUT CARD> ENGTOL=1.0d-12 maxit=250 $END
INPUT CARD> $mcaver target=pure jstate=2 conic=2 multiw=.t. $end
INPUT CARD> $statpt method=conic nstep=1000 $end
INPUT CARD> $conic shift=1.0E-4 $end
INPUT CARD> $data
INPUT CARD>conical search for pc_sofa
INPUT CARD>C1
INPUT CARD>C 6.0 3.34565997 -0.14160000 -0.07642000
INPUT CARD>H 1.0 1.96000004 -0.28766999 1.53061998
INPUT CARD>C 6.0 1.88378000 0.87823999 -1.43701005
INPUT CARD>C 6.0 3.23283005 0.37110999 -1.32635999
INPUT CARD>C 6.0 0.85118002 0.98475999 -2.47463012
INPUT CARD>H 1.0 1.09862006 1.20088005 -3.50523996
INPUT CARD>N 7.0 -0.33440000 0.21582000 -2.32835007
INPUT CARD>O 8.0 -1.62452996 -0.79584998 -0.71752000
INPUT CARD>H 1.0 -0.54900998 -0.49006999 -3.00898004
INPUT CARD>C 6.0 4.36014986 -0.72294998 0.65132999
INPUT CARD>H 1.0 4.84456015 -1.55017996 0.03438000
INPUT CARD>H 1.0 3.93372011 -1.16517997 1.61162996
INPUT CARD>H 1.0 5.14190006 0.06531000 0.91036999
INPUT CARD>H 1.0 4.03015995 0.44310001 -2.04832006
INPUT CARD>N 7.0 2.13144994 -0.03258000 0.58301002
INPUT CARD>C 6.0 1.29933000 0.67783999 -0.21716000
INPUT CARD>N 7.0 -0.08823000 0.88062000 -0.21032000
INPUT CARD>C 6.0 -0.76103002 -0.03120000 -1.03929996
INPUT CARD> $END
INPUT CARD> $VEC
INPUT CARD> 1 1-3.06278831E-05-5.48793857E-05 2.59810829E-04 1.41265811E-05-9.66989194E-06
The calculation stops after step 8 with the following error message, DAVIDSON DIAGONALIZATION DID NOT CONVERGE IN 300 ITERATIONS. BYEBYE.
Could anyone tell me what I am doing wrong? Is it possible to average five states?
Thank you,
Anna Le
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