АИП
1) J. Chem. Phys. 120, 9918 (2004
Accurate reaction paths using a Hessian based predictor–corrector integrator
Hrant P. Hratchian and H. Bernhard Schlegel
- DOI:
http://dx.doi.org/10.1063/1.1724823
2) J. Chem. Theory Comput., 2005, 1 (1), pp 61–69
Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method
H. P. Hratchian and H. B. Schlegel*
- DOI:
http://dx.doi.org/10.1021/ct0499783
