Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re^3: Error of $Vec reading

Alexey A. Popov

>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.

Probably there is some misunderstanding. Using geometry optimized with the smaller basis set for computations with extended basis sets is a standard reasonable way. The problem with your computation was that somehow the code has found a gradient from the previous in your input file (maybe you just copied it accidentally?) - at least, it seems so after checking your output.  For this reason, it did not compute the gradient again, it just took the gradient from the previous run - and since in the previous run you really optimized the structure, gradient was "zero".

[ Previous ] [ Next ] [ Index ]           Tue Aug 24 '10 11:29pm
[ Reply ] [ Edit ] [ Delete ]           This message read 799 times