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Re^3: Delocalized coordinates optimization with constrained

Alex Granovsky
gran@classic.chem.msu.su


Hi,

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
----------------------------------------------------
>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,
>>>Loïc Joubert-Doriol.


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