• Version 2011
• Version 2011-2
• Version 2011-3
• Version 2011-3-A
• Version 2013
• Version 2017
• Version 2017-A

1. This is the first distributed version.

1. This revision adds the capability to calculate the heat capacity at constant pressure by using a four-point central finite difference scheme. In addition, more comments were added to the source code.

1. This is the first version distributed by CPC.
2. This revision adds one more utility program, in particular a program to calculate 1-D torsional partition functions using the torsional eigenvalue summation (TES) method.

1. This revision has a bug fixed in the vib.f90 file. Line 33 is uncommented to initialize the array for center of mass coordinates as zero.

This revision is submitted to Computer Physics Communication in February 2013 by means of a new version announcement.

1. This revision is submitted to Computer Physics Communication in February 2013 by means of a new version announcement.
2. New features and bug fixes:
   • The MS-T method based on a coupled torsional potential is added, which is called MS-T(C), where C denotes coupled. The original method that is based on an uncoupled potential is called MS-T(U).
   • The capability of treating linear bending motions is added.
   • The sections $framechain and $framedef are no longer needed in the input file, which simplifies the input file.
   • The code for evaluating of the point group symmetry of a structure from Serguei Patchkovskii is included.
   • The mvinput.exe utility program is added to generate the input file for the vorm.exe and/or mcvorm.exe codes. The msinput.exe utility code has been modified to write the M values taken from the mvorm.out file. Both mvinput.exe and msinput.exe use the symmetry.exe program to determine the point group of each structure.
   • The ConfGen.exe has been completely written in Fortran 90 and reads news fields corresponding to the Gaussian input keywords.
   • A bug in the generation of different structures that affects ConfGen.exe, vorm.exe and mcvorm.exe utility codes has been fixed.

1. New features and bug fixes:
   • A new utility code, DLMSTor.exe, was provided to allow dual level calculations.
   • The $framechain and $framedef sections were reintroduced to the code as optional sections. If these sections are used, the D matrix is calculated using the scheme of Kilpatrick and Pitzer and one should always get correct values for the KP moments of inertia. If the user omits these sections, the D matrix is calculated from the inverse of the G_tor matrix, but one must choose the torsional coordinates carefully to ensure that this produces correct results. Use of the $framechain and $framedef sections is recommended. This option is explained in sections 7.1.C and 7.1.D of the manual.
   • Various utility codes were modified to help ensure that structures that are equivalent under rotation to other structures (and thus indistinguishable when considering overall rotation and torsion) are still properly included in the Voronoi tessellation step (which does not fully exploit overall rotational symmetry).
   • The mcvorm.exe utility code was modified to correctly calculate uncertainties and to take advantage of rotational symmetries (at least for linear chain molecules) and mirror-image symmetries, if present, in the calculation of the uncertainty estimates.
   • The following sections of the manual are greatly improved:
     • 5.5. Treatment of rotational symmetry and mirror images
     • 5.6. Voronoi tessellation scheme for M values

1. Fixing minor bugs that were in the input.f90 file that affected the counting of the number of degree of freedoms for linear bending modes.