ABCRATE
swMATH ID:  11 
Software Authors:  B.C. Garrett, G.C. Lynch, T.C. Allison, D.G. Truhlar 
Description:  ABCRATE is a computer program that calculates rate constants by generalized transition state theory (GTST) for atomdiatom reactions with collinear reaction paths. This program is written using the FORTRAN 77 programming language. The program requires a usersupplied subprogram that, given the internal coordinates, can return the potential energy and its gradient at that geometry (sample subprograms for several systems are provided with ABCRATE). The reaction path for dynamics calculations is calculated as the path of steepest descent from the collinear saddle point, which is called the minimumenergy path (MEP). Vibrational modes are treated in curvilinear internal coordinates. The GTST methods include two versions of variational transition state theory (VTST), in particular canonical variational theory (CVT) and improved canonical variational theory (ICVT), and ABCRATE also includes the canonical unified! statistical (CUS) model. All vibrational energy levels are quantized, and anharmonicity may be included by several options, including Morse and WentzelKramersBrillouin (WKB) anharmonicity for stretches and quartic and centrifugal oscillator anharmonicity for bends. Transmission coefficients to account for tunneling and nonclassical reflection may be included and the methods available for transmission coefficients include the minimum energy path semiclassical adiabatic groundstate method (MEPSAG, also called ZCT), the centrifugaldominant smallcurvature semiclassical adiabatic groundstate method (CDSCSAG, also called SCT), the largecurvature ground state method version 3 (LCG3, also called LCT), the leastaction groundstate method (LAG, also called LAT), and the microcanonical optimized multidimensional tunneling method (muOMT). Reverse reaction rates are always determined by detailed balance. 
Homepage:  http://comp.chem.umn.edu/abcrate/ 
Programming Languages:  FORTRAN 77 
Operating Systems:  UNICOS 8.0.3 (Cray YMPC90), IRIX 6.2 (IRIS), and AIX 4.1 (IBM) 
Related Software:  POLYRATE; VENUS96; VARIFLEX; POTLIB; Dynasol 
Referenced in:  2 Publications 
Standard Articles
1 Publication describing the Software, including 1 Publication in zbMATH  Year 

ABCRATE: A program for the calculation of atomdiatom reaction rates. Zbl 0932.80005 Garrett, Bruce C.; Lynch, Gillian C.; Allison, Thomas C.; Truhlar, Donald G. 
1998

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Referenced by 8 Authors
2  Allison, Thomas C. 
2  Garrett, Bruce C. 
2  Lynch, Gillian C. 
2  Truhlar, Donald G. 
1  Corchado, Jose C. 
1  Duchovic, Ronald J. 
1  Volobuev, Yuri L. 
1  Wagner, Albert F. 
Referenced in 1 Serial
2  Computer Physics Communications 
Referenced in 3 Fields
1  Classical thermodynamics, heat transfer (80XX) 
1  Quantum theory (81XX) 
1  Biology and other natural sciences (92XX) 