• Version 2017-revision C
• Version 2017-revision B
• Version 2017
• Version 2016-2A
• Version 2016-2
• Version 2016

Version 2017-revision C (with SS-QRRK version 2018.12.22)

1. In the SS-QRRK utility code, a new approximation for treating unimolecular isomerization reaction has been added; the FE factor now can be evaluated via numerical integration instead of using the approximated analytical formula.

Version 2017-revision C (with SS-QRRK version 2018.10.06)

1. In the SS-QRRK utility code, the W-R based FE can now be computed by numerical integration.

Version 2017-revision C (June 2018)

1. A bug in the dimensionality in some arrays in alloc.f90 has been fixed. This bug affects calculations with using more than 3N-6 redundant internal coordinates with CURV3 option turned on.

Version 2017-revision B (October 2017)

1. A minor bug in the conversion of free energy has been fixed.

Version 2017 (August 2017)

1. A bug in the CUS option has been fixed.
2. A bug in the QRST option has been fixed. This bug causes a change (especially at high temperatures) in the TST and CVT rate constants when QRST option is turned on.
3. The configure script has been modified in order to fix a problem that affected the installation of VRC version of the Polyrate.

Version 2016-2A (November 2016)

1. Minor bug fixes.

Version 2016-2 (October 2016)

1. The SS-QRRK code for pressure-dependent rate constants has been included as a utility code.

Version 2016 (August 2016)

• Revision since version 2015:
1. Bugs in CURV2 and CURV3 introduced in version 2015 have been fixed. Users with version 2015 should upgrade to this version. Users with versions prior to 2015 are not affected by this bug.
• Revision from version 2010-A to 2015:
1. All common blocks are replaced by Fortran 90 modules. Memory for arrays is dynamically allocated. Therefore, compiling the code with a predefined system size (e.g., number of atoms) is no longer required.
2. The number of states calculation that is required for μVT is now programmed much more efficiently by the extended Beyer-Schwinehart method. Now there is no significant difference between CVT and μVT as far as computational cost.
3. The ICVT option is removed. Whenever one needs a more accurate treatment of the threshold, one can simply use μVT without significantly increasing the computational cost, so there is no longer any motivation for using ICVT.
4. The single-structure MS-T method is added with coupled torsional potentials. This capability is added both for stationary points and for including torsional anharmonicity along a reaction path.
5. The standard-state free energy of activation profile is calculated along a reaction path using a standard state of 1 bar rather than an unconventional pressure.
6. Various minor bug fixes have been made.