Beyond the MNDO model: methodical considerations and numerical results
Journal of Computational Chemistry
Recipes for adjoint code construction
ACM Transactions on Mathematical Software (TOMS)
Evaluating derivatives: principles and techniques of algorithmic differentiation
Evaluating derivatives: principles and techniques of algorithmic differentiation
Automatic differentiation of algorithms: from simulation to optimization
Automatic differentiation of algorithms: from simulation to optimization
Adifor 2.0: Automatic Differentiation of Fortran 77 Programs
IEEE Computational Science & Engineering
On the Use of a Differentiated Finite Element Package for Sensitivity Analysis
ICCS '01 Proceedings of the International Conference on Computational Sciences-Part I
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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.