Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates

By S. Billeter, A. Turner, Walter Thiel. 2000

415 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/9fc8cd91a5504c19aa82ed4df3c6742917286617

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Hans Senn
2. Walter Thiel

In Physical and Theoretical Chemistry

1. Hans Senn
2. Walter Thiel

In Spectroscopy

1. Hans Senn
2. Walter Thiel

Citations in the corpus

• QM/MM Methods for Biological Systems (2006, methodology): “These procedures have been implemented in the optimizer HDLCOpt [264] and are part of the ChemShell package.”