Firefly and PC GAMESS-related discussion club

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Dmitry Ryndyk
dmitry.ryndyk@mail.ru

I have many examples. I attached one.

Best,
Dmitry

The Hessian for this input in PUNCH is

CAUTION, APPROXIMATE HESSIAN!
$HESS
ENERGY IS  -172943.5893315584 E(NUC) IS    33283.9128206879
1  1 3.34113333E-01-3.74823167E-24 0.00000000E+00-3.74823167E-24-7.49646335E-24
1  2 0.00000000E+00-7.49646335E-24-3.74823167E-24 0.00000000E+00-7.49646335E-24
1  3-7.49646335E-24 0.00000000E+00-4.73763013E-24-4.73763013E-24-1.09840521E-23
1  4-4.73763013E-24-1.88050726E-24-1.09840521E-23-1.88050726E-24-4.73763013E-24
1  5-1.09840521E-23-1.88050726E-24-1.88050726E-24-1.09840521E-23-5.20666286E-15
1  6 3.22661678E-14 8.48521434E-15-6.19578791E-15 6.90665058E-15-5.42056245E-14
1  7-9.17005268E-14-1.95669923E-13-2.97147115E-13 1.05338148E-13-5.77316775E-14
1  8 1.06961279E-14-3.12080685E-14 2.17947647E-13 3.59162266E-13
2  1-3.74823167E-24 3.34113333E-01 0.00000000E+00-3.74823167E-24-7.49646335E-24
2  2 0.00000000E+00-7.49646335E-24-3.74823167E-24 0.00000000E+00-7.49646335E-24
2  3-7.49646335E-24 0.00000000E+00-4.73763013E-24-4.73763013E-24-1.09840521E-23
2  4-4.73763013E-24-1.88050726E-24-1.09840521E-23-1.88050726E-24-4.73763013E-24
2  5-1.09840521E-23-1.88050726E-24-1.88050726E-24-1.09840521E-23-5.20666286E-15
2  6 3.22661678E-14 8.48521434E-15-6.19578791E-15 6.90665058E-15-5.42056245E-14
2  7-9.17005268E-14-1.95669923E-13-2.97147115E-13 1.05338148E-13-5.77316775E-14
2  8 1.06961279E-14-3.12080685E-14 2.17947647E-13 3.59162266E-13
3  1 0.00000000E+00 0.00000000E+00 3.34113333E-01 0.00000000E+00 0.00000000E+00
3  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4  1-3.74823167E-24-3.74823167E-24 0.00000000E+00 3.34113333E-01-7.49646335E-24
4  2 0.00000000E+00-7.49646335E-24-3.74823167E-24 0.00000000E+00-7.49646335E-24
4  3-7.49646335E-24 0.00000000E+00-4.73763013E-24-4.73763013E-24-1.09840521E-23
4  4-4.73763013E-24-1.88050726E-24-1.09840521E-23-1.88050726E-24-4.73763013E-24
4  5-1.09840521E-23-1.88050726E-24-1.88050726E-24-1.09840521E-23-5.20666286E-15
4  6 3.22661678E-14 8.48521434E-15-6.19578791E-15 6.90665058E-15-5.42056245E-14
4  7-9.17005268E-14-1.95669923E-13-2.97147115E-13 1.05338148E-13-5.77316775E-14
4  8 1.06961279E-14-3.12080685E-14 2.17947647E-13 3.59162266E-13
...............................................................................

On Fri Dec 4 '09 9:32am, Alex Granovsky wrote
---------------------------------------------
>Hi,

>Indeed hessian looks somewhat strange to me,
>however this is an approximate hessian generated
>by quasi-newton optimizer - and by no way
>it is the true molecular hessian. It should not be
>ever used for vibrational analysis!

>Could you please attach input file that results
>in  this interesting approximate hessian?

>regards,
>Alex

This message contains the 2 kb attachment [ input_4 ] input file