[molpro-user] The fomat of coefficient of molecular or natural orbital
nozaki hiro
eve.thanatos at gmail.com
Tue Jan 26 05:41:12 CET 2016
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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