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Re^2: fixing dihedral angles with IFZMAT

Vitaly
korepanov@nctu.edu.tw


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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