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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2016-01-03 21:45:42
- chburger
- Member
- Registered: 2016-01-03
- Posts: 4
visualization of natural orbitals
Is there a way to visualize natural orbitals (stored in ...UnaOrb) , ideally via Molden?
GV or Luscus is not an option for me.
Best regards
Peter
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#2 2016-01-04 11:44:44
- Steven
- Administrator
- From: Lund
- Registered: 2015-11-03
- Posts: 95
Re: visualization of natural orbitals
Doesn't SCF produce a molden file by default?
Always check the orbitals.
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#3 2016-01-04 11:50:17
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
Re: visualization of natural orbitals
Doesn't SCF produce a molden file by default?
But the generated molden file corresponds to the UhfOrb file, with different alpha/beta orbitals, while UnaOrb has overall natural orbitals.
Perhaps the easiest with the current version is running:
&RASSCF
FileOrb = $Project.UnaOrb
CIOnlyThat should generate a $Project.rasscf.molden that you can visualize in molden (check that $Project.RasOrb and $Project.UnaOrb are almost identical).
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#4 2016-01-04 12:40:41
- Steven
- Administrator
- From: Lund
- Registered: 2015-11-03
- Posts: 95
Re: visualization of natural orbitals
maybe SCF should produce an extra molden file for the natural orbitals too, can't be that complicated? 
Always check the orbitals.
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#5 2016-01-04 13:14:46
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
Re: visualization of natural orbitals
Yes, but that won't help chburger if (s)he's using 8.0 or earlier.
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#6 2016-01-04 14:01:10
- Steven
- Administrator
- From: Lund
- Registered: 2015-11-03
- Posts: 95
Re: visualization of natural orbitals
Indeed, I was just thinking about him/her making a feature request through the bug page.
Always check the orbitals.
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