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Re: ifrzat and dlc

Dominic P. Guaņa
organicchemistry_01@yahoo.com.ph

Try increasing ITBMAT=50 or ITBMAT=200 in the $STATPT Group, this will increase the number of iterations from internals to catersians.

On Tue Dec 1 '09 9:04pm, Valentin Monev wrote
---------------------------------------------
>Dear Alex,

>In a geometry optimization with nzvar=1 d5=1 and dlc=1 auto=1,
>I would like to freeze the distance between atoms 14 and 23, so I use
>ifrzat(1)=14,23. I get (see attached input and output files)

>THE CONVERSION FROM INTERNALS TO CARTESIANS
>DID NOT CONVERGE IN   10 ITERATIONS.
>MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS   0.00000003
>INTERNAL COORDINATES SELF-INCONSISTENCY     IS ************

>Is there a way to carry out this geometry optimization using the chosen (spherical)
>cc-pvtz (aug on N, O, etc.) basis set, together with dlc?

>Additional question:
>If the constrained optimization is successful, is there a way to relax the constrained optimized geometry in small steps, to increase the chances that the constraint does not vanish?

>Many thanks in advance,

>Valentin

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