Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly

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

sanya
sanya@photonics.ru

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.

[ Previous ] [ Next ] [ Index ]           Thu Jan 13 '11 11:59am
[ Reply ] [ Edit ] [ Delete ]           This message read 1014 times