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#1 2016-01-03 21:45:42

chburger
Member
Registered: 2016-01-03
Posts: 1

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: 504

Re: visualization of natural orbitals

Steven wrote:

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
  CIOnly

That 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? smile


Always check the orbitals.

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#5 2016-01-04 13:14:46

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 504

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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