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Re^4: Delocalized coordinates optimization with constrained

Loic Joubert-Doriol


Thank you for the advice.
I changed my input according to the procedures given in the manual but still have the same problem.

I can mention that I have already been able to optimize the geometry in Cartesian coordinates with constrained nuclei positions by using the keyword "IFREEZ" in "STATPT" section.
I changed to delocalized coordinate because I want also to constrain some dihedral angles.
As soon as I started to use "ZMAT" and DLCs, I got the problems that I mentioned in the first message: optimization does not converge and the energy not only decrease.

Kind regards,
Loïc Joubert-Doriol

On Tue Jun 17 '14 0:17am, Alex Granovsky wrote

>did you follow procedures to increase the overall precision
>of calculations as described on page 144 of the most current
>Firefly manual?

>Kind regards,
>Alex Granovsky

>On Mon Jun 16 '14 10:55pm, Loic Joubert-Doriol wrote

>>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:
>> $GUGDM NFLGDM(1)=2, 0, 0    IROOT=1 $END
>> $GUGDM2 WSTATE(1)=1, 1, 1   $END
>> $GUGEM pack2=.t. $END

>>Kind regards,

>>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

>>>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
>>>> $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.

>>>>Loïc Joubert-Doriol.

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