New in Version 2023.1 (April 2023)
1. MULTIWELL: Bug Fix: A bug, called to our attention by Dr. Peng Liu (KAUST), caused the code to fail for very large molecules (e.g. 110 vibrational degrees of freedom) at very high temperatures (e.g. 2500 K), while the earlier versions of MULTIWELL were able to perform correctly. This bug in the 2023 version has been fixed. The revised UNIX/LINUX version is online and the Windows version will be ready in a week or two.
New in Version 2023 (March 2023)
1. NEW WEBSITE and URL: The MultiWell website has been restructured and “migrated” to a new server. This process has been essentially completed, but minor revisions may still be necessary. The new URL should be used from this time on: https://multiwell.engin.umich.edu/
Please let us know of any problems.
2. New Code: pTDME: This is a truly parallel version of the fixed-J time-dependent master equation code developed by T. Lam Nguyen and John F. Stanton. The download package contains its own pTDME User Manual. A serial version (TS-2020) is also available on the website.
3. New Script: fdacc: This is a user-friendly version of the Finite Difference Anharmonic Constants Calculator program [G. Mandelli, C. Aieta, and M. Ceotto, J. Chem. Theor. Comput. 18.2 (2022), 623-637] for parallel computation of the anharmonicity X matrix needed by the paradensum, parsctst, and bdens programs. This script is intended for GAUSSIAN users; CFOUR users can use a built-in option (https://cfour.uni-mainz.de/cfour/).
4. MULTIWELL: Bug fix: The Eckart tunneling feature in the 2022 version did not work for some input files. This problem has been fixed.
5. KTOOLS: Bug fix: For large molecules, the number of rotational states can be very large. A minor bug prevented execution of the code for such a case. That bug has been fixed.