[molpro-user] The fomat of coefficient of molecular or natural orbital

[Kirk Peterson]

You can always use the matrop program for printing orbitals and this output with more decimal places. In particular, perhaps
see http://www.molpro.net/info/current/doc/manual/node796.html

This output looks very peculiar to me, however since the coefficients are extremely large. It seems to me you really need some 
diffuse functions in your basis set for this active space. At the very least I would recommend using aug-cc-pV5Z instead of cc-pV5Z.

regards,

-Kirk

> On Jan 25, 2016, at 8:41 PM, nozaki hiro <eve.thanatos at gmail.com> wrote:
> 
> Dear all.
> I want to ask you about how to increase the output digits of Natural orbital.
> When I calculate Na atom with MRCI/cc-pv5z,
> there are some errors in Natural orbital 
> 2.2(No.2 of B3u) and 2.3(No.2 of B2u) as shown below:
> 
> 2.2    0.0075544  -19.028210********** 13.399222 58.835974 88.048300 34.318823  0.000000  0.000000  0.000000  0.000000 0.000000  0.000000  0.000000  0.000000  0.000000
> 2.3 is same to this.
> The "**********" appears in this line.
> This error may be caused by the shortage of the output digits, 
> so we want to increase the output digits of Natural orbital.
> Is there any solution?
> If you have any solutions, please answer me.
> 
> For reference, we show the input of this calculation.
> ***,Na
> gthresh,energy=1.d-10
> geometry={Na;}
> memory, 600, m
> basis=cc-pv5z
> int
> pri,0;
> !{uhf
> !wf,11,1,1;
> !orbprint, 100;
> !}
> {mcscf
> closed, 2, 0, 0, 0, 0, 0, 0, 0
> occ,    6, 3, 3, 1, 3, 1, 1, 0
> wf, 11, 1, 1
> maxiter,40
> }  
> {mrci
> core, 2, 0, 0, 0, 0, 0, 0, 0
> occ,  6, 3, 3, 1, 3, 1, 1, 0 
> wf, 11, 1, 1
> natorb, print, ci
> maxiter,40
> }
> 
> best regards.
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