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Re^3: conical intersection

Alex Granovsky
gran@classic.chem.msu.su


Dear Antonio,

As to your initial input, it did not work because the specified
ngrads (ngrads=2) was invalid. This option should be equal to
the ordinal number of the highest root or state of interest,
not to the overall number of roots or states of interest.
So the correct setting is:

 $numgrd
  ngrads=4
 $end

Kind regards,
Alex Granovsky


On Thu Sep 26 '13 5:06pm, Antonio Carlos Borin wrote
----------------------------------------------------
>Dear Prof. Granovsky

>Thank you very much! Everything is workin now.

>Best
>Antonio

>On Wed Sep 25 '13 8:11pm, Alex Granovsky wrote
>----------------------------------------------
>>Dear Antonio,

>>you do not need numerical gradients for this job.

>>Please try the following input:

>>

 $CONTRL 
   SCFTYP=MCSCF RUNTYP=optimize inttyp=hondo icut=12 d5=.true. nzvar=1
 $END
 $SYSTEM TIMLIM=9999999 MWORDS=100 $END
 $moorth nostf=1 nozero=1 tole=0 tolz=0 $end
 $BASIS gbasis=ano-vdzp extfil=.t. $END
 $GUESS GUESS=MOREAD NORB=140 $END
 $trans altpar=.t. mptran=2 dirtrf=.t. mode=112 $end
 $DRT NMCC=22 NDOC=7 NVAL=3 GROUP=C1 FORS=.t. $END
 $GUGDIA NSTATE=4 ITERMX=100 cvgtol=1d-8 memmax=999999 $end
 $GUGDM2 cutoff=1d-15 WSTATE(1)=1,1,1,1 $end
 $GUGEM  CUTOFF=1.0D-20 $END
 $MCSCF 
    CISTEP=GUGA soscf=.t. ISTATE=2
    acurcy=3d-8 ENGTOL=1.0d-12 maxit=150 
 $END
 $mcaver target=pure jstate=3 conic=2 multiw=.t. $end
 $statpt method=conic nstep=200 $end
 $conic shift0=1d-3 $end

>>
>>
>>As to problems with your initial input file, could you please
>>send me the exact input file and basis set? I want to check this
>>input in details.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>
>>On Wed Sep 25 '13 4:35pm, Antonio Carlos Borin wrote
>>----------------------------------------------------
>>>Dear users,

>>>I am trying to compute a conical intersection (firefly8) between the S1 and S2 states (GS, S1, S2, S3 states employed). That is, S1 is the 2nd state and S2 is the 3rd state.

>>>I´m using the input:

>>> $CONTRL SCFTYP=MCSCF MPLEVL=0 MAXIT=100
>>>         RUNTYP=optimize inttyp=hondo icut=12 d5=.true. nzvar=1 numder=1 $END
>>> $d5 d5=.true. f7=.true. g9=.true. $end
>>> $zmat dlc=1 auto=1 $end
>>> $SYSTEM TIMLIM=9999999 MWORDS=100 nojac=1 kdiag=0 $END
>>> $trans altpar=.t. mptran=2 dirtrf=.t. mode=112 $end
>>> $moorth nostf=1 nozero=1 tole=0 tolz=0 $end
>>> $BASIS gbasis=ano-vdzp extfil=.t. $END
>>> $GUESS GUESS=MOREAD NORB=140 norder=0 $END
>>> $DRT NMCC=22 NDOC=7 NVAL=3 GROUP=C1 FORS=.t. $END
>>> $GUGDIA NSTATE=4 ITERMX=100 cvgtol=1d-8 memmax=999999 $end
>>> $GUGDM2 cutoff=1d-15 WSTATE(1)=1,1,1,1 $end
>>> $GUGEM CUTOFF=1.0D-20 $END
>>> $MCSCF CISTEP=GUGA soscf=.t. ISTATE=2
>>>        acurcy=1d-7 ENGTOL=1.0d-12 maxit=150 CASHFT=0.25
>>> $END
>>> $XMCQDPT NSTATE=4 ISTSYM=1 INORB=0  edshft=0.02
>>>          wstate(1)=1,1,1,1 kstate(1)=1,1,1,1
>>>          thrgen=1d-20 threri=1d-20 genzro=1d-20 thrcon=1d-8
>>> $END
>>> $mcaver target=mixed penlty=2 xgrad=.f. $end
>>> $numgrd
>>>  order=6 delta=0.01 istate=2 jstate=3 ngrads=2 spline=4 confit=1 praxes=1
>>> $end
>>> $STATPT NSTEP=400 method=qa opttol=3d-5 fmaxt=1000 $END

>>>It is not working...it works only with "istate=1 jstate=3" keywords in the $numgrd group.

>>>Any hint?
>>>Best
>>>Antonio


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