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Re: fixing dihedral angles with IFZMAT

Pavlo Solntsev
pavlo.solntsev@gmail.com


Set autofv=.f.


On Sat Apr 19 '14 12:04pm, Vitaly wrote
---------------------------------------
>Dear colleagues,
>I am trying to optimize the structure with two dihedral angles fixed. But during the optimization I see them changing quite significantly.
>The angles are for atoms 17,8,14,1 and 8,14,1,9 Am I doing something wrong?
>Could you please check my input? Here are the first lines, the rest in attachment

> $CONTRL SCFTYP=RHF DFTTYP=PBE0 RUNTYP=optimize ICHARG=+1 $END
> $SYSTEM MWORDS=480 $END
> $SCF DIRSCF=.T. $END
> $BASIS EXTFIL=.T. GBASIS=cc-pvtz $END
> $FORCE NVIB=2 $END
> $ZMAT DLC=.T. AUTO=.T. IFZMAT(1)=3,17,8,14,1, 3,8,14,1,9 AUTOFV=.T. $END
> $DATA
> cbmim ccPVTZ
> C1                                                                              
> NITROGEN  7.    -0.16486493    6.79410735   10.78558556
>


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