Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re: Error of $Vec reading

Alexey A. Popov
alxy.popov@gmail.com


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
------------------------------------------
>Hi,
>1) when I use $Vec group (from punch or from ChemCraft) in input then FF write in out file:

>*** ERROR READING THE MO COEFFICIENTS AT   1 127
>     THE INPUT VALUES WERE   2   1

>I apply part of my input (it is too great) and outs, basis.lib also. I quite often face with this error.
>What does it mean?

>2) Why FF has written in out file (on a first step!)

>EQUILIBRIUM GEOMETRY LOCATED

>It is not an equilibrium geometry.

>Thanks,
>  Vyacheslav
>


[ Previous ] [ Next ] [ Index ]           Mon Aug 23 '10 3:18am
[ Reply ] [ Edit ] [ Delete ]           This message read 933 times