Re: Missing molden output


[ Molcas user's WWWBoard ]

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.




Follow Ups:



Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:


[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]