[molpro-user] Printing of Orbital Coefficients

[Fabio Mariotti]

	A work around to get a bit more precision (not yet scientific notation)
	could be to generate a molden file with the command

	put,molden,molden.mld;

	It generates a file with basis sets and MO coefficients, but it doesn't
	work for all the basis sets (at least in my case it doesn't print aug-cc-pVQZ)
	and you should check which orbitals are actually printed.

	Best
	Fabio


Evans, Dr C.J. wrote:
> Hello All,
> 
> Is there anyway of printing the orbital coefficients in scientific format (i.e. 1.140423456E-01). The default for 'print,orbitals' looks like this: 
> 
>  
> 
>    Orb  Occ    Energy  Couls-En    Coefficients
> 
>    1.1   2   -40.4672 -103.3460  0.000000  0.000002  0.000009 ...  
>                                  0.114042  0.225238  0.337700 ... 
>                                  0.000057 -0.000024  0.000006 ...  
>                                 -0.000039 -0.000002 -0.000003 ... 
>   						...      ....      ...
> 
> As you can see values like 0.000057 and -0.000024 are not very useful!!
> 
> Any help will be much appreciated.
> 
> Cheers
> 
>  
> Dr Corey Evans
> Department of Chemistry
> University of Leicester
> Leicester, LE1 7RH, UK
> 
> phone (office): +44 (0)116 252 2088 
> Fax.          : +44 (0)116 252 3789
> 
> 
> 

-- 
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Dr. F.Mariotti - mariotti at ir.phys.chem.ethz.ch
ETH Zurich - Honggerberg, Zurich, Switzerland
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