I am trying to run a calculation on a molecule containing with Iodine using a cc-pVDZ and Fluor with Sttutgart RLC ECP. This is how my input looks like
BASIS "ao basis" PRINT
U Library "Stuttgart RSC 1997 ECP"
H Library cc-pVDZ
F S
14710.0000000 0.0007210 -0.0001650
2207.0000000 0.0055530 -0.0013080
502.8000000 0.0282670 -0.0064950
142.6000000 0.1064440 -0.0266910
46.4700000 0.2868140 -0.0736900
16.7000000 0.4486410 -0.1707760
6.3560000 0.2647610 -0.1123270
1.3160000 0.0153330 0.5628140
F S
0.3897000 1.0000000
F P
22.6700000 0.0448780
4.9770000 0.2357180
1.3470000 0.5085210
F P
0.3471000 1.0000000
F D
1.6400000 1.0000000
C Library cc-pVDZ
O Library cc-pVDZ
I Library "Stuttgart RLC ECP"
END
And this is the error I get
atomscf:atomd: error in atom scf 0
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current input line :
0:
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This error has not yet been assigned to a category
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Any idea? Thanks!!
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