Posted by Boyke Schönborn on February 12, 2009 at 09:52:17:
In Reply to: Re: Basis Input posted by Coen de Graaf on February 11, 2009 at 22:54:13:
Sorry, may be I was not specific enough, or I don't fully understand your reply, I would be glad if you can help me a bit more:
I'd like to do a geometry optimization later on with the Basis fixed to the Nitrogen.
This is what I have up to now and even that I don't get running (without the s function on the Nitrogen):
&Seward &End
Basis Set
C.6-31G*
C1 0.000000 0.000000 0.000000
C2 0.000000 0.000000 1.392809
C3 1.185664 0.000000 2.112401
C4 2.402541 0.044990 1.458847
C5 2.428597 0.063442 0.074506
C6 1.239880 0.037913 -0.633211
C7 -1.768145 2.068912 1.611948
C8 -1.435877 3.206477 2.325027
C9 -1.325867 4.418700 1.664362
C10 -1.579887 4.487618 0.304052
C11 -1.940941 3.343918 -0.391239
C12 -2.039092 2.116176 0.248464
End of Basis
Basis Set
N.6-31G*
N1 -1.197981 -0.118405 2.191793
N2 -1.974518 0.837845 2.330711
End of Basis
Basis Set
H.STO-3G
H1 -2.151469 3.404299 -1.447442
H2 -1.507502 5.430416 -0.213659
H3 -1.053747 5.305643 2.213248
H4 -1.268360 3.138057 3.387609
H5 1.269539 0.048360 -1.711008
H6 3.367625 0.094363 -0.454007
H7 3.318774 0.057987 2.026447
H8 1.140311 -0.038477 3.188689
H9 -0.955480 0.131396 -1.877103
H10 -1.615967 -1.109791 -0.850690
H11 -2.967989 1.115600 -1.389486
H12 -3.151174 0.304597 0.138353
End of Basis
Basis Set
C.6-31G
C13 -2.438976 0.853526 -0.475387
C14 -1.252181 -0.080843 -0.852388
End of Basis
direct
End of Input
&scf