author = "R. Steiger and C. H. Bischof and B. Lang and W. Thiel",
title = "Using Automatic Differentiation to Compute Derivatives for a Quantum-Chemical Computer
journal = "Future Generation Computer Systems",
pages = "1324--1332",
doi = "doi:10.1016/j.future.2004.11.011",
abstract = "The ADIFOR 2.0 tool for Automatic Differentiation of Fortran programs has been used
to generate analytic gradient code for all semiempirical SCF methods available in the MNDO97
program. The correctness and accuracy of the new code have been verified. Its performance has been
compared with that of hand-coded analytic derivative routines and with numerical differentiation.
From a quantum-chemical point of view, the major advance of this work is the development of
previously unavailable analytic gradient code for the recently proposed OM1 and OM2 methods.",
year = "2005",
volume = "21",
number = "8",
ad_area = "Chemistry",
ad_tools = "ADIFOR"