Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)
- Posts: 19
- Joined: 11 Nov 2013, 01:23
- First name(s): Antonio
- Last name(s): Arapiraca
- Affiliation: CEFET/MG
- Country: Brazil
I'm trying to do a geometry optimization with automatic detection of symmetry, but I get the error
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Sun Jun 21 18:05:42 2015
Reason: DFT analytical Hessians do not work with symmetry
I used the following input
Code: Select all
using the basis 6-31G**
Charge=6.0 Atoms=6 Basis=6-31G**
C1 0.000000 1.389400 0.000000
C2 1.203256 0.694700 0.000000
C3 1.203256 -0.694700 0.000000
C4 0.000000 -1.389400 0.000000
C5 -1.203256 -0.694700 0.000000
C6 -1.203256 0.694700 0.000000
Charge=1.0 Atoms=6 Basis=6-31G**
H7 0.000000 2.475300 0.000000
H8 2.143673 1.237650 0.000000
H9 2.143673 -1.237650 0.000000
H10 0.000000 -2.475300 0.000000
H11 -2.143673 -1.237650 0.000000
H12 -2.143673 1.237650 0.000000
**END OF DALTON INPUT
Can someone help me with this input configuration?
- Posts: 1206
- Joined: 26 Aug 2013, 13:22
- First name(s): Radovan
- Last name(s): Bast
- Affiliation: none
- Country: Germany
it means that the DFT analytic Hessian cannot handle symmetry.
IMO the way out would be to specify a structure optimization algorithm
which does not explicitly compute the Hessian.
the other trivial option is to remove symmetry but this would
be a waste.
- Posts: 253
- Joined: 27 Aug 2013, 16:42
- First name(s): Kenneth
- Last name(s): Ruud
- Affiliation: UiT The Arctic University of Norway
- Country: Norway
Please note that the little part of the output file that has been provided suggests that the geometry has converged, and the only reason a Hessian is requested is because the calculation requests a vibrational analysis. Thus, pick the last geometry, remove symmetry (NoSymmetry) and run just the vibrational analysis (.RUN PROPERTIES instead of .OPTIMIZE).
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