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Re^5: Different bases for specific atoms

sanya
sanya@photonics.ru


The error is the following:

> 2. BOTH $BASIS GROUP AND BASIS SET IN $DATA GIVEN?

Remove all lines beginning with $BASIS from the input file. Note that if you give basis sets in the $DATA group, you should assign basis set to each atom. Something like this:

$DATA
Molecule specification
C1
N  7.000000 -4.825500 1.712000 0.232300
  N31        6

C  6.000000 -3.425100 1.631800 0.192800
  N31        6

H  1.000000 -5.327200 2.405100 -0.300100
  N31        6

H  1.000000 -5.272000 1.452100 1.105100
  N31        6

O  8.000000 -2.770100 1.077300 1.054600
  N31        6

N  7.000000 -2.781800 2.338400 -0.910100
  N31        6

H  1.000000 -3.235000 2.258100 -1.829900
  N31        6
  S          1
    1         0.0360000000  1.00000000
  P          1
    1         1.1000000000  1.00000000

O  8.000000 -1.501100 1.796600 -1.149800
  N31        6

H  1.000000 -0.969500 1.994400 -0.301800
  N31        6
  S          1
    1         0.0360000000  1.00000000
  P          1
    1         1.1000000000  1.00000000

$END


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