NEW IN VERSION 2013 (January 2013)
1. MULTIWELL: extension: input for the number of stochastic trials (NTRIALS) can now be formatted as either REAL or INTEGER in data file multiwell.dat (previously it was just INTEGER). It is more convenient to enter "1.e+7" instead of "10000000".
2. MULTIWELL: improvement: A more accurate expression for the collision integral for Lennard-Jones collisions has been adopted in this version. Previously, MultiWell used the simple version described by Troe [J. Chem. Phys. 66, 4758 (1977)], but with this version, the more accurate expression of Reid et al. has been adopted [Reid, Prausnitz, and Sherwood, The Properties of Gases and Liquids: Their Estimation and Correlation, 3rd Edition, McGraw-Hill, New York, 1977]. For T ≥ 300 K, the two expressions give results that differ by 5-10%; the differences may be larger at lower temperatures.
3. THERMO: improvements:
(a) The input "read" statements were slightly revised in order to allow users to add comments on the line for each electronic state (Line 11 of input data file "thermo.dat").
(b) Error messages were added or revised to give better feedback about errors in the input file.
4. ITEM OF INTEREST: master equation inter-comparisons: A number of us who develop and use master equations are undertaking inter-comparisons of the various codes. This activity will help us to identify possible deficiencies in our codes, as well as possible new enhancements. The user community can eventually expect not only better codes, but a better understanding of which codes are best suited for treating particular classes of problems. So far, the Master Equation Inter-Comparison Group (the MEIC Group) includes the developers of MultiWell and MESMER, Bill Green's group (MIT), Luc Vereecken (MPI-Chemie, Mainz), and Matthias Olzmann (Karlsruhe) — all of whom have contributed output for inter-comparison — and a number of other individuals and groups who have expressed interest. If you wish to be added to the list, please send a message to John Barker (firstname.lastname@example.org).