Different basis sets on same atom types using ECPs?


Just Got Here
Hello All,

I am trying to do the following calculation (simplified input):

start s2
title s2

geometry units angstrom
symmetry c1
S  0.0000  0.0000  0.9636
sulfur  0.0000  0.0000  -0.9636
end

BASIS "ao basis" PRINT
S    S
  60700.9281040              0.54695944225E-03      
   9102.6106854              0.42297224557E-02      
   2071.4166009              0.21747824159E-01      
    586.02476821             0.85100053589E-01      
    190.55395021             0.24799128459    
     67.630384260            0.46703640406    
     25.127306905            0.36434587550    
S    S
    112.57463010             0.21670040240E-01      
     34.795554217            0.93602301760E-01      
      6.5115556215          -0.26068001422    
S    S
      3.2399032261           1.2842089435     
      1.5477160881           0.66036416584    
S    S
      0.40541030112          1.0000000        
S    S
      0.14550651059          1.0000000        
S    P
    564.36716027             0.24796796317E-02      
    133.42624379             0.19677930250E-01      
     42.468271189            0.89980008258E-01      
     15.616527580            0.25705880575    
      6.1093988469           0.43515167292    
S    P
      2.4404160198           1.0000000        
S    P
      0.83882201296          1.0000000        
S    P
      0.31288746900          1.0000000        
S    P
      0.10770109004          1.0000000        
S    D
      3.75600000             0.20000000       
      0.812000000            1.00000000       
S    D
      0.273000000            1.0000000        
S    F
      0.557000000            1.0000000   
#BASIS SET: Converted from Stuttgart PP library
sulfur S
5.9396381 0.0552370
2.1805544 -0.3439440
0.4268010 0.6523770
sulfur S
0.1562610 1.0
sulfur P
1.8430529 -0.1511400
1.1356153 0.2549130
0.3678800 0.5687730
sulfur P
0.1219610 1.0
END

ECP
sulfur nelec 10
sulfur ul
2 1.000000 0.000000
sulfur S
2 4.043600 44.387100
sulfur P
2 3.455300 23.232200
sulfur D
2 4.383300 -6.941500
END

charge 0

dft
xc cpbe96 xpbe96
end

task dft energy


However, I get the following number of electrons:

No. of electrons :    12


i.e. The ECP is being applied to both sulfur atoms. Can anyone correct my input? Or, is this not working as expected?

Thanks!

-Barry

Forum Vet
Barry
I agree with your statement that this behavior of having both sulfur atoms using ECP should not be expected. I will try to see if I can find a fix for it.


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