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The huge energy of INITIAL GUESS ORBITALS

Alexandr
planfactor@mail.ru


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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