MIRS    

The MIRS spectroscopic software for the modeling of ro-vibrational spectra of polyatomic molecules is designed for the global treatment of complex band systems of molecules to take full account of symmetry properties. It includes efficient algorithms based on the irreducible tensor formalism. Predictions and simultaneous data fitting (positions and intensities) are implemented as well as advanced options related to group theory algebra. Illustrative examples on CH3F, CH4 and CO , complete projects on CH3D, CH4, CH3Cl, PH3 are included in the present version.

Getting and Installing

The MirsSetup.msi file is a self-extractive archive in format Microsoft Windows Installer file (*.msi) to be extracted into a proper Temp directory. To add the MIRS program Open Add or Remove Programs in Control Panel. Click Add New Programs. Select the Temp\MirsDistr.msi, and then click Add. Follow the instructions on your screen. The complete installation could be launched also directly by the setup.exe file from the Temp directory. MIRS written in C++ includes all necessary executable files for Windows XP and higher. The CPU and disk space requirements obviously depend on the complexity of the problem to treat. The package itself requires a minimum of 17 Mb of free disk space. The total amount of disk space occupied when all the projects included in the package have been build is close to 200 Gb. A typical execution times using a Pentium 4 processor at 2.4 GHz is about 10 minutes to build the CH3D project (all matrix element and prediction files) and less than 60 minutes to build each of the CH3Cl projects (two isotopomeres).

 

Two versions of Mirs distributive  

You can download two different versions of Mirs distributive. The full version contains tables for examples calculation. The minimal version does not contains any big table files and you will need calculate full set of tables on your computer. For all examples except CH3Cl you need build tables up to J=25(Tables:BuiltDefault:J25). For CH3Cl you need build tables up to J=80 (Tables:BuiltDefault:J80). The average time of tables calculation on Pentium 4 processor at 2.4 GHz is one, two hours.

Click to download full version of Mirs MirsSetup.msi (25 Mb)

Click to download minimal version of Mirs MirsSetupMin.msi (13 Mb)

Getting started

Standard features and options are directly accessible from the tutorial projects in the examples directory in which all necessary modelling files are included. It is recommended to create a new working directory for each new project. The Help menu can be accessed at any stage of the project building and subsequent calculations.

In the File menu select the Open ... command to open the CH3D.MRS file in the examples\ch3d.j4.fit directory. A graphical picture of the project is displayed in purple. Select the Build command from the Calculus menu to generate all files connected with this project. At the end of the process the graphical picture appears in green indicating that all files are created consistently. The results are stored in ASCII files in the examples\CH4 working directory. Refer to the Help command for details on the content of each file. To explore the other tutorial projects (CH3D_LIGHT ; PH3_LIGHT) repeat the same commands from the corresponding working directories. For the full project CH3D_FULL and CH3Cl_FULL (12_35 and 12_37) it is necessary to first extend to higher J values the calculation of coupling coefficients. This can be easily achieved from the Tables:BuiltDefault:J80 command of the Tools menu.

 

IMPORTANT

Several improvements are under construction to correct minor failures of the user interface. They will be included in due course in subsequent releases. For any question contact Andrei Nikitin (avn@lts.iao.ru) or Jean Paul Champion (jean-paul.champion@u-bourgogne.fr).