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
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