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Re: The huge energy of INITIAL GUESS ORBITALS

Solntsev Pasha
solntsev@univ.kiev.ua


I think they are fine. Lowest orbitals are S-type orbital and energy actually depends from elements you are using. For Tin energy of those can be -260 a.u.

Best,

Pavel.

On Mon Oct 31 '11 0:28am, Alexandr wrote
----------------------------------------
>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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>
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