Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^9: linear dependence and gradient out of range errors

David G.
david.grifith@gmail.com


Dear Sanya

Excuse me for some typos and misprints !; I revised them carefully. Again, I got the "linear dependence" error for (~ 200 atoms) and "gradient out of range" error for (~10 atoms). For (~ 10 atoms) as I said before I had examined the Job using SBKJC and the structure was optimized without any problem. Also the position of atoms and the bond distances seems ordinary. Attached please find my input and output files.



On Thu Jan 13 '11 11:59am, sanya wrote
--------------------------------------
>In the first example, try to change the geometry manually. I am afraid that such a configuration is really far from equilibrium.

>As for the second example, there are misprints in lines 3293-3300, 3551-3558, 3581-3588, and missing blank in the first position in line 3659 ('$END' instead of ' $END'). Moreover, Carbon-1 (see lines 10-11) seems to be missing. Look carefully.

>In future, to avoid such errors, use the following format for the basis sets:

> CARBON      6.0  
> N31        6
> D   1
>  1        0.800000000         1.0000000000

> HYDROGEN    1.0  
> N31        6
> S   1
>  1        0.0360000              1.0000000        
> P   1
>  1        1.1000000000          1.000000000

>Don't forget to leave blanks in the first positions of each line, otherwise the corresponding line will be ignored (the exception is $DATA group, but be careful here, too). And always perform check runs before starting any new job.

This message contains the 463 kb attachment
[ D.zip ]


[ Previous ] [ Next ] [ Index ]           Thu Jan 13 '11 6:45pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1389 times