Comments (5)
Yes, that's something I'd like to do in a few months' time. (While we're at it, I would like to add an energy call as well.) I think at the most basic level one could modify the "job type" option in the quantum chemistry input file to request a Hessian or an energy instead of a gradient and then parse the result.
There are no special tricks for the current code for computing the Hessian, but it could be faster than the analytic Hessian in terms of wall time due to the capability of distributing the gradient calculations to many processors / nodes via Work Queue.
from geometric.
This feature could also be used to compute semiempirical (e.g., GFN2-xTB) Hessian instead of using model one. In particular, I've discovered that GFN2-xTB with --bhess
mode of xtb
(aka "Single-Point Hessian") produces very good starting Hessians (difference of --bhess
vs normal Hessian is that the former creates artificial minimum at given geometry, therefore resulting Hessian doesn't have negative eigenvalues)
from geometric.
It is possible to provide an initial Hessian at the start of the TS calculation by passing a file containing a square matrix in text format. The assumption is you could compute that Hessian separately using any method or software you like.
I am interested in supporting QM codes' native Hessians in a more integrated way; however, the run parameters are likely to be quite different from the gradient calculations given all of the approximations that could be used. Perhaps by adding two new command line arguments --hessian_engine
and --hessian_input
to specify the QM engine for the Hessian calculation and the associated input file, that could take care of most cases?
from geometric.
Right, we've been thinking about that as well - initial guess Hessian can make a big difference, cf. recent Merz work. Even a cheap semiempirical/ML Hessian probably beats a Schlegel-type guess...
from geometric.
I've only used the API interface, so I don't have a strong opinion about CLI arguments, but that seems reasonable. I suppose Hessian engine could default to the regular (gradient) engine unless otherwise specified?
from geometric.
Related Issues (20)
- xTB support request HOT 7
- Rebuild coordinate system may fail for `PrimitiveInternalCoordinates` HOT 3
- versioneer does not work with Python 3.12
- How to input Hessian HOT 4
- Breaking certain bonds and getting invidual atoms as fragments with 3 degress of freedom HOT 2
- Using ORCA via ASE with customized input file HOT 4
- Automatically assigned tmin may become too small HOT 52
- Hessian update after rejected step HOT 4
- Ideas for finite_difference_grad.py HOT 4
- [Minor BUG]: pip installation HOT 1
- Interactive optimization HOT 3
- ORCA converges in 8 steps, geomeTRIC gets stuck HOT 41
- Issue installing with Python 3.12 HOT 3
- Separate handling of empirical geometry-dependent corrections HOT 1
- Optimization of molecular crystals (and other periodic systems) HOT 1
- optimizeGeometry doesn't converge, although optimization seems okay HOT 2
- [PYSCF] Geometry Optimisation - No message of failing to converge within the maxsteps HOT 1
- Sign Error with `frequency_analysis` function HOT 1
- Error with latest code HOT 1
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from geometric.