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Re^5: ILLEGAL BASIS FUNCTION REQUESTED

sanya
sanya@photonics.ru

On Tue Feb 14 '12 5:28am, gensz wrote
-------------------------------------
>still, It's Illegal Extended Basis Function Requested..

If you use ECP for Br, you should also use corresponding basis set. SBKJC ECP is not compatible with 6-311G on the same atom. Take it from https://bse.pnl.gov/bse/portal.

You may give ECP and basis set explicitly:

BR         35.0  -0.8373221010   0.0000004108   0.0018763918
P   1
 1      0.027070900            1.0000000        
L   4
 1      3.276000000            0.20057000             0.00541100      
 2      2.044000000           -0.64929600            -0.13239100      
 3      0.639800000            0.40540100             0.43002700      
 4      0.256100000            0.87260700             0.68600900      
L   1
 1      0.095670000            1.00000000             1.00000000      
D   2
 1      1.946447000            1.00000000      
 2      0.225471000           -0.71482300      
D   2
 1      0.153987200            1.00000000      
 2      0.058464100            0.92023200      

in the $DATA group and

 BR-ECP GEN     28     3
 1      ----- f-ul potential     -----
    -4.7820600        1      2.1211600        
 2      ----- s-ul potential     -----
     2.6019000        0      3.2153800        
    44.1516500        2      3.2163900        
 2      ----- p-ul potential     -----
     2.0947800        0      2.7270400        
    30.5954600        2      2.7276200        
 2      ----- d-ul potential     -----
     1.7937500        0      1.7316800        
    10.0466000        2      1.7324600        

in the $ECP group.

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