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Re^2: ifrzat and dlc

Richard
bonarlaw@liv.ac.uk

Actually, itbmat doesn't help here. Something that does work, at least for the HF/MINI or AM1 versions of the input provided, is adding tortol=170 to the $ZMAT group, a tip Alex gave me some time ago (don't think its documented ?).

Richard

On Wed Dec 2 '09 3:45pm, Dominic P. Guaņa wrote
-----------------------------------------------
>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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