Problem using REGION keyword in GRID_IT module of MOLCAS6.3

Posted by D Kanan on November 22, 2008 at 17:45:47:

Hello,

I would like to use the GRID_IT module in MOLCAS6.3 to calculate the density from an input wavefunction (that I have gotten from a CASSCF calculation).
I would like to pick my orbitals based on OCCUPATION Number. I have tried using the keyword REGION in the past when I want to pick orbitals based on energy.
However, the manual also suggest the same keyword for choosing orbitals based on occupation numbers. It says setting the REGION interval to 0.0, 2.0 will give density for fractionally occupied states (which is what I would like to do). However, when I run the calculation it chooses orbitals with energy between 0.0 and 2.0.
Is there a way to do this in GRID_IT of version 6.3?

Thank you.

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Re: Problem using REGION keyword in GRID_IT module of MOLCAS6.3 Valera Veryazov 18:03:44 11/22/08 (0)

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Comments:
: Hello, : I would like to use the GRID_IT module in MOLCAS6.3 to calculate the density from an input wavefunction (that I have gotten from a CASSCF calculation). : I would like to pick my orbitals based on OCCUPATION Number. I have tried using the keyword REGION in the past when I want to pick orbitals based on energy. : However, the manual also suggest the same keyword for choosing orbitals based on occupation numbers. It says setting the REGION interval to 0.0, 2.0 will give density for fractionally occupied states (which is what I would like to do). However, when I run the calculation it chooses orbitals with energy between 0.0 and 2.0. : Is there a way to do this in GRID_IT of version 6.3? : Thank you.

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