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Re^2: Delocalized coordinates optimization with constrained

Loic Joubert-Doriol
loic.joubert.doriol@gmail.com


Hi,

Yes, this run is a stateaverage MCSCF over 3 states: ground state, and first and second excited states.

Here is the part of the input belonging to the MCSCF setup:
"
$DRT NMCC=141 NDOC=1 NALP=0 NVAL=2 FORS=.t. $END
$GUGDIA NSTATE=3 ITERMX=150 $END
$GUGDM NFLGDM(1)=2, 0, 0 IROOT=1 $END
$GUGDM2 WSTATE(1)=1, 1, 1 $END
$GUGEM pack2=.t. $END
"

Kind regards,
Loïc

PS: I also have to optimize geometries on excited states where the stateaverage is essential.


On Mon Jun 16 '14 9:34pm, Alex Granovsky wrote
----------------------------------------------
>Hi,

>Is this run a state-averaged MCSCF?

>Kind regards,
>Alex Granovsky

>On Thu Jun 12 '14 7:58pm, Loic Joubert-Doriol wrote
>---------------------------------------------------
>>Dear users of Firefly,

>>I am trying to optimize the geometry of a large molecular system while constraining some atomic positions and dihedral angles at the MCSCF level. The full system comprises two molecules so I also have to include a NONVDW pair of atoms.

>>It does not converge at all, the energy and the gradient oscillate.
>>It is the first time I am trying doing such optimization and I am wondering if I am using the right combination of keywords so I give them here:
>>"
>> $CONTRL
>> SCFTYP=MCSCF RUNTYP=optimize MAXIT=150 ICHARG=-1
>> MULT=1 UNITS=angstrom fstint=.t. gencon=.t. NZVAR=198 EXETYP=run
>> $END
>> $MCSCF
>> CISTEP=GUGA SOSCF=.T. FULLNR=.F. FCORE=.F. istate=1 maxit=100 ntrack=3
>> fors=.t. CHKPOP=.FALSE. acurcy=5d-8 ENGTOL=5.0d-13 MICIT=20
>> $END
>> $TRACK $END
>> $ZMAT
>> DLC=.TRUE. AUTO=.TRUE. NONVDW(1)=15,60
>> IFZMAT(1)= 3, 6,7,2,17, 3, 7,6,19,18, 3, 5,6,7,2, 3, 8,7,6,19, 3, 7,6,5,10
>> IFZMAT(26)=3, 6,7,8,9, 3, 7,8,9,10, 3, 6,5,10,9, 3, 8,9,10,14, 3, 5,10,9,11
>> IFZMAT(51)=3, 9,10,14,13, 3, 10,9,11,12
>> IFRZAT(1)= 3,15,16,35,43,60,61
>> DLCTOL=1D-7 ORTTOL=1D-7 IFDMOD=0
>> $END
>> $STATPT OPTTOL=0.0001 method=gdiis NSTEP=50 HSSEND=.t. FMAXT=100 $END
>>...
>>"

>>Has anyone any idea on any wrong keyword combinations I am using and/or if there are ways to solve this problem?

>>Thanks in advance for any help.

>>Regards,
>>Loc Joubert-Doriol.


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