Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^3: MP2/6-311G**


The first problem is in the line

Br skbj

in the $ECP group and in the $DATA group. The correct name for this ECP and basis set is SBKJC

In addition, $BASIS group and basis sets given for each atom in the $DATA group are contradictory. If you give basis set for each atom individually (which is necessary when you use ECP only for selected atoms), you don't have to give $BASIS group. And if you want to use polarization and diffuse functions, the correct input for 6-311+G** is like this:

C           6.0   1.7128704695  -1.2666889192  -0.1389832102
N311 6
L   1
 1      0.0438000              1.0000000              1.0000000        
D   1
 1      0.6260000              1.0000000        

H           1.0   1.1183592863   0.0000001778   1.5018401193
N311 6
S   1
 1      0.0360000              1.0000000        
P   1
 1      0.7500000              1.0000000        

The exponents for polarization and diffuse functions are taken from Note the blank lines separating input lines for each atom. These blank lines should be between atoms and between the last atom and $END of the $DATA group.

[ Previous ] [ Next ] [ Index ]           Tue Feb 14 '12 1:02am
[ Reply ] [ Edit ] [ Delete ]           This message read 1020 times