[molpro-user] print Configuration State Functions

[Kaveh Haghighi Mood]

On 02/24/2014 09:06 AM, Peter Knowles wrote:
> Please try
> geometry={b;h,b,2};rhf;{casscf;iprint,civector;natorb,,ci};{mrci;noexc;print,ref=1}
> which may give some of what you are looking for in several different ways.
> Peter
> On 23 Feb 2014, at 22:03, Kaveh Haghighi Mood <haghighi at pc.rwth-aachen.de> wrote:
>
>> Dear all,
>>
>> I want to print Configuration State Functions and to be more precise determinants, CI coefficients and also coupling coefficients for a CASSCF calculation. I already tried  this keywords:
>>   
>> Gprint,civector;
>> Gprint,ref;
>> print,ref
>>
>> together with
>>
>> config,CSF;
>>
>> Any clarification about output appreciated,
>>
>> Thanks in advance,
>>
>> Kaveh Haghighi Mood
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> --
> Prof. Peter J. Knowles
> School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
> Telephone +44 29 208 79182 Email KnowlesPJ at Cardiff.ac.uk
> WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
>
>
>
>
>
>
Dear Peter,

Thank you for replay,

The output for CSFs looks like this :


  Reference CSFs
  ==============

  CSF  Conf  Shell  Occupation    Coefficients
    1    1     1     22220000      0.842071
    2    2     1     22202000     -0.375730
    3    3     1     22200200     -0.045752
    4    4     1     22200020     -0.045752
    5    5     1     22200002     -0.001588
    6    6     1     22022000     -0.022941
    7    7     1     22020200     -0.010094
...

Which looks likes we have only single determinant in each CSF rather 
than a linear combination.
Is it possible to have the whole expansion?( determinants and coupling 
coefficients)

Thank you,

Kaveh Haghighi Mood