Problems with Constraint function.

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DaniBajac
Posts: 5
Joined: 01 Oct 2020, 03:53
First name(s): Daniel
Middle name(s): Fernando Esteban
Last name(s): Bajac
Affiliation: Universidad Nacional del Nordeste. Corrientes.
Country: Argentina

Problems with Constraint function.

Post by DaniBajac » 21 Oct 2020, 14:49

Hello all. I'm trying to optimize the geometry of the H2O2 molecule freezing the dihedral angle, using the .CONSTRAINT keyword, but don't seems to work very well because, after I done the optimization with the dihedral angle in 90 degress, I calculate their redundant coordinates with the .FINDRE keyword and the angle changes! I attach the outputs of the calculation of the geometry and the .FINDRE calculation.

Thank you all!
Attachments
opt_cons_dihedral_H2O2_zmat.out
(246.96 KiB) Downloaded 11 times
opt_find_H2O2.out
(16.57 KiB) Downloaded 11 times

hjaaj
Posts: 394
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Problems with Constraint function.

Post by hjaaj » 25 Oct 2020, 23:27

You have uploaded the .FINDRE calculation with the converged geometry. Maybe redundant coordinate no. 12 is not the same in the initial geometry and the final geometry? Did you do the .FINDRE with the initial geometry and used that to select red. coord. no. 12?

Another thing, ZMAT is always read in Ångström, also if ANGSTROM is not specified. This is in contrast to the input for xyz cordinates, which are read in a.u. unless ANGSTROM is specified. Your initial bond distances are therefore only approx. half of what you want, and the values in the converged geometry (most evident in the O-O distance).

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