Re: Missing molden output

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Posted by Lorenzo on June 03, 2013 at 16:47:00:

In Reply to: Re: Missing molden output posted by Roland Lindh on June 03, 2013 at 16:26:18:

: Hi,
: could you upload your input, please? I'll take look and see if I can help you.

: -r

The Seward input is:
&SEWARD &END
Title
Hexatriene
Basis set
C.ano-l...4s3p1d.
C1 0.000000 0.000000 0.000000 Angstrom
C2 1.350000 0.000000 0.000000 Angstrom
C3 2.075000 1.255737 0.000000 Angstrom
C4 3.425000 1.255737 0.000000 Angstrom
C5 4.150000 2.511474 0.000000 Angstrom
C6 5.500000 2.511474 0.000000 Angstrom
End of basis
Basis set
H.ano-l...2s1p.
H1 -0.540000 -0.935307 0.000000 Angstrom
H2 -0.540000 0.935307 0.000000 Angstrom
H3 1.890000 -0.935307 0.000000 Angstrom
H4 1.535000 2.191044 0.000000 Angstrom
H5 3.965000 0.320430 0.000000 Angstrom
H6 6.040000 3.446781 0.000000 Angstrom
H7 6.040000 1.576167 0.000000 Angstrom
H8 3.610000 3.446781 0.000000 Angstrom
End of basis
End of input

And the SCF input is simply:

&SCF &END
Title
Hexatriene
Occupied
21
End of input

With Molcas 6, the same inputs work well and I get the molden files.


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