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

sanya
sanya@photonics.ru


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 https://bse.pnl.gov/bse/portal. 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.


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