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#1 2016-01-28 20:55:23
- A_Frances
- Member
- Registered: 2016-01-28
- Posts: 2
[SOLVED] Grid_it bug
Dear Molcas community,
I would like to report a problem when trying to grid *.Pt2Orb files with MOLCAS 8.1. The error message says that the .Pt2Orb file doesn't exist, but it actually does. The same input works in previous MOLCAS versions (7.6 and 7.8). I don't know if other people have experienced the same problem or it's just me. Here's a copy of the input:
&gateway
coord=$HomeDir/opt_casscf_im.xyz
basis=ANO-L-VDZP
group=nosymm
ricd
&seward
&scf
&rasscf
spin=1
inactive=47
nactel=0 0 0
ras2=0
CIRoot=1 1 1
&caspt2
imag=0.2
ipea=0.0
maxiter=200
multistate=1 1
nomult
&grid_it
ascii
select=1:20-70
file=$HomeDir/$Project.Pt2OrbGreetings,
Antonio
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#2 2016-01-29 11:20:52
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] Grid_it bug
Are you sure the .Pt2Orb file is there? CASPT2 will not create the file unless you specify the "Properties" keyword (it was on by default in previous versions, now it's off).
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#3 2016-02-25 15:02:57
- A_Frances
- Member
- Registered: 2016-01-28
- Posts: 2
Re: [SOLVED] Grid_it bug
Thank you!! That was the cause. Problem solved.
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