Solntsev Pasha
solntsev@univ.kiev.ua
Best,
Pavel.
On Mon Oct 31 '11 0:28am, Alexandr wrote
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>Hi,
>I'm doing:
>[...]
>$guess guess=moread kdiag=0 prtmo=1 asis=1
>[...]
>Get at the beginning of for my calculation for my group $VEC:
>[...] ----------------------
> INITIAL GUESS ORBITALS
> ----------------------
> 1 2 3 4 5
> -46.3153 -47.0880 -46.3317 -45.1904 -46.8728
> A A A A A
> 1 C 1 S -0.000550 0.001692 -0.003648 0.040071 0.215891
> 2 C 1 S -0.000504 0.001404 -0.003020 0.033029 0.177926
> 3 C 1 X -0.000135 0.000016 -0.000014 0.000031 0.000053
>[...]
>Why are such large numbers?
>Next is all right:
>[...]
> ------------
> EIGENVECTORS
> ------------
> 1 2 3 4 5
> -19.7614 -19.7395 -19.7393 -19.7059 -19.7059
> A A A A A
> 1 C 1 S -0.000002 0.000000 0.000000 0.000003 0.000017
> 2 C 1 S 0.000009 0.000000 0.000000 -0.000016 -0.000099
> 3 C 1 X -0.000009 0.000000 0.000003 0.000011 0.000082
> 4 C 1 Y 0.000003 0.000001 0.000001 -0.000014 -0.000118
> 5 C 1 Z 0.000001 -0.000001 0.000000 0.000001 0.000011
>[...]
>Why is that?
>Alexander.
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