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README.md

XOPT - an eXternal OPTimizer

Purpose

The goal is to proving a robust optimizer for quantum chemical and semi-empirical method that is suitable for large and complex molecules.

Manual

Online documentation is unfinished. Check Manual.pdf for a somewhat recent version. Execute xopt -h for command line options. Documentation Status

customatization

getgrad.f90 contains most of the system calls which might need adaption to your work environment. Most system calls can also be set in $HOME/.xoptrc.

Notes/Versions

The current version (2.0 beta) is under continuous development and no warranty for correctness can be given.

The legacy version (v1.0.1) is published in H. Kruse, J. Sponer PCCP, 2015,17, 1399-1410.

Capabilities

Coordinate systems:

  • approx. normal coordinates
  • cartesian "
  • internal primitive "

Hessian Updates:

  • modified SG1-BFGS
  • ...

Step determination:

  • RFO
  • SI-RFO
  • conj. gradient (cg)
  • RFO-cg mixture

Interfaces:

  • Turbomole
  • ORCA
  • Amber
  • mopac

Constraints/Restraints:

  • cartesian space constraints
  • restrained primititves (form: U(x)=k(x)^2, x=bond/angle/torsion deviation)