[molpro-user] Printing of Orbital Coefficients

[Kirk Peterson]

Hi,

You can get them in scientific notation by using matrop:

for example:

hf;save,2100.2;
matrop
load,2100.2,orb
print,2100.2

regards,

Kirk Peterson

On Aug 10, 2004, at 4:22 AM, Fabio Mariotti wrote:

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