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Re^3: fixing dihedral angles with IFZMAT

Alex Granovsky
gran@classic.chem.msu.su


Dear Vitaly,

add nzvar=1 to your $contrl group.

Kind regards,
Alex Granovsky


On Sun Apr 20 '14 1:17pm, Vitaly wrote
--------------------------------------
>Dear Pavlo,

>I tried, it doesn't work out. The coordinates are still changing quite significantly.
>As far as I understand the manual, "autofv=.f." should be used if I set some particular values of coordinates in input. But if I need to fix them at initial values, I should use "autofv=.t." If that's wrong, please correct me.

>More ideas would be appreciated.

>Yours, Vitaly
>
>
>On Sun Apr 20 '14 4:14am, Pavlo Solntsev wrote
>----------------------------------------------
>>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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