Re: Missing molden output

Posted by A on March 13, 2018 at 12:52:02:

In Reply to: Re: Missing molden output posted by Lorenzo on June 03, 2013 at 16:47:00:

Hi,
did you find a solution for this problem?
Thanks,
A

: : 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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Comments:
: Hi, : did you find a solution for this problem? : Thanks, : A : : : 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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