XOPT - an eXternal OPTimizer
The goal is to proving a robust optimizer for quantum chemical and semi-empirical method that is suitable for large and complex molecules.
getgrad.f90 contains most of the system calls which might need adaption to your work environment.
Most system calls can also be set in
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.
- approx. normal coordinates
- cartesian "
- internal primitive "
- modified SG1-BFGS
- conj. gradient (cg)
- RFO-cg mixture
- cartesian space constraints
- restrained primititves (form: U(x)=k(x)^2, x=bond/angle/torsion deviation)