CADPAC, the Cambridge Analytic Derivatives Package, is a suite of programs for
ab initio
( ) is a Latin term meaning "from the beginning" and is derived from the Latin ("from") + , ablative singular of ("beginning").
Etymology
, from Latin, literally "from the beginning", from ablative case of "entrance", "beginning", related t ...
computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of mol ...
calculations. It has been developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell,
N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su and D. J. Tozer. at the
University of Cambridge
The University of Cambridge is a Public university, public collegiate university, collegiate research university in Cambridge, England. Founded in 1209, the University of Cambridge is the List of oldest universities in continuous operation, wo ...
since 1981. It is capable of molecular
Hartree–Fock calculations,
Møller–Plesset calculations, various other
correlated
In statistics, correlation or dependence is any statistical relationship, whether causal or not, between two random variables or bivariate data. Although in the broadest sense, "correlation" may indicate any type of association, in statistic ...
calculations and
density functional theory
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...
calculations.
See also
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Quantum chemistry computer programs
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT) ...
External links
*
Computational chemistry software
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