Printing MO eigenvalues

[Bin Gu]

Hi, Peter

I just meet the same problem with you. 
I need to calculate the eigenvalue of HOMO of a charged system with SIC. 

What I have done is with both SCI and ADMM-hybrid methods, but both of them 
are based on OT. 
As my system is a little big over 350 atoms. It seems PBE0 is too 
expensive. 

Do you have any new ideas with this problem? 

Thanks for any clues. 


Bin GU 

NUIST and QUB



On Wednesday, May 23, 2012 3:55:53 PM UTC+1, Peter Tentscher wrote:
>
> Dear all, 
>
> I'm trying to get MO eigenvalues from a GPW calculation. 
> I tried using the following 
> &PRINT 
> &MO MEDIUM 
>      EIGENVALUES 
> &END MO 
> &END PRINT 
> inside the &DFT section. 
>
> This does print MO eigenvalues, but they're all 0. 
> Is this not the way to get MO eigenvalues? 
> Any pointer to where I can find the appropriate information 
> will be warmly welcomed. 
>
> I'm also attaching a complete sample input file, in case the 
> problem lies somewhere else. 
>
> Best, 
>
> Peter 
>
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