Publication: Using Automatic Differentiation to Compute Derivatives for a Quantum-Chemical Computer Program
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Using Automatic Differentiation to Compute Derivatives for a Quantum-Chemical Computer Program

- Article in a journal -
 

Area
Chemistry

Author(s)
R. Steiger , C. H. Bischof , B. Lang , W. Thiel

Published in
Future Generation Computer Systems

Year
2005

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.

AD Tools
ADIFOR

BibTeX
@ARTICLE{
         Steiger2005UAD,
       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
         Program",
       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"
}


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