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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Tools for the computations regarding the Hessian and eff. Hessian #210

Closed GereonFeldmann closed 11 months ago

GereonFeldmann commented 11 months ago

Added:

  1. projection of the Hessian
  2. mass weighting of the Hessian
  3. possibility to compute several hessians with different levels of theory
  4. computation of the effective hessian between two different states for MECPs which is based on this paper: https://doi.org/10.1002/qua.25124. For this, the calculation type has to be set to type=-1
  5. printouts of vibspectrum and g98.out files. Caution: The intensities are set arbitrarily Imaginary frequencies are set negative

The printed Hessian is still the non-projected and non mass-weighted Hessian analogous to the xtb Hessian printout

Input example to compute an effective Hessian would be: ` input = "struc.xyz" runtype="numhess" threads = 4

[calculation] type = -1 eprint = true elog="energies.log"

[[calculation.level]] method = "xtb" binary = "xtb" uhf = 0 dir = 's0'

[[calculation.level]] method = "xtb" binary = "xtb" uhf = 2 dir = 't1' `