Ceilidh ... Re^2: Error of $Vec reading

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Re^2: Error of $Vec reading

Dear Alexey,
thanks for help!
I'll try your hint related to the total number of orbitals.
As for second problem I think you are right: I used the optimized geometry from another run with little basis set. Probably, I should take not optimized geometry from this run.
Thanks once again,
Vyacheslav

PS. I've thought: I enter restriction on the general number of orbitals (by NORB=1950), but this number is for run with small basis set. Whether this restriction will operate in new run - with the greater basis set where the number of orbitals will be more?

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On Mon Aug 23 '10 3:18am, Alexey A. Popov wrote
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>Dear Vyacheslav

>with the first problem - reading of $vec groups - often helps setting the total number of orbitals, like this:

>$GUESS GUESS=MOREAD NORB=1950 $END

>1950 is taken from your output:

>TOTAL NUMBER OF BASIS FUNCTIONS = 1950

>As to the stationary point - it can be seen from your output that the code has read gradients from your input.

>THE GRADIENT AT THE INITIAL GEOMETRY IS KNOWN.
>PROCEEDING DIRECTLY TO THE GEOMETRY SEARCH...

>the gradient was very small, so it was decided that geometry is converged... check your input, maybe it is there? :)

>Best regards,
>Alexey

[ This message was edited on Mon Aug 23 '10 at 5:17pm by the author ]

Mon Aug 23 '10 5:17pm

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