Software
Overview
In this section you can find some of the programs I wrote. Scripts for UNIX/LINUX and executables for Windows are available. All the programs distributed FREE of charge without any warranty. Please read disclaimer before using these programs.Multi-Step Gaussian™ Output Processing
The script process output files in the format of the famous electronic structure package Gaussian™ [Ref]. If your Gaussian™ job input file contains „--Link1--“ keyword it could produce multi-step output. Our script splits up such a multi-step output file into separate parts.How to use the script:
1. Transfer splitup.pl file to your UNIX/LINUX machine.
2. Make the script executable:
$ chmod +x splitup.pl
3. To spilt up Gaussian™ output file (e.g. myjob.out) type:
$ ./splitup.pl myjob.out
4. The script produces separate files for the each step of the job:
myjob_step1.out
myjob_step2.out
…
Download: splitup.zip (1.3KB)
Energy Units Convertor
This unit converter developed for fast and simple conversion between different systems of energy, wavelengths, frequency, and time units. User friendly interface is designed to simplify the conversion. The program supports more than ten different units of measurement (complete list of units in Table. 1). The converter also can be used for calculation of rate and equilibrium constants of chemical reactions.| Table 1. Units converted by UC V3.0 program | |
| Supported Units | |
| cm-1 | Units of frequency common in spectroscopy. s-1= Hertz (Hz), GHz= 109 Hz |
| GHz | |
| s-1 or Hz | |
| Å | Units of wavelength common in spectroscopy. Refractive index of medium assumed equal to unity. |
| nm | |
| µm | |
| m | |
| KJ | Common units of energy used in physics |
| KJ/Mole | |
| eV | |
| KCal/Mole | Important units for chemistry Calorie and Calorie per mole. 1 Cal = 4.184 Joules |
| Hartree | Atomic units used in quantum chemistry calculations |
| Kelvin | Unit of temperature can be converted into thermodynamic temperature kbT, where kb - Boltzmann constant |
| fs | Units of time. fs = 10-15 s, ps = 10-12 s, ns = 10-9 s |
| ps | |
| ns | |
Additional capabilities of the program include calculation of the equilibrium and rate constants of a chemical reaction using standard Transitional State Theory equations Eq.1 and Eq.2. Gibbs free energy of activation (ΔGact) and Gibbs free energy of reaction (ΔG) can be set in any of units from Table 1.
|
Eq.1 |
|
Eq.2 |
Where keq—equilibrium constant, kr—rate constant, kb—Boltzmann constant, h—Planck's constant, R—universal gas constant, T—absolute temperature, ΔG—difference in free energy between considered states, ΔGact—activation energy of the reaction. Top
Download: uc-win32-bin.zip (112KB)
Financial calculator
There are three parameters to describe your car loan or mortgage: financed amount, annual percentage rate (APR), and monthly payment. The program allows you to calculate one of these parameters using other two. The program also estimates how much you will pay overall during the loan lifetime and how much you will pay in the interest. For example, before or during negotiations with car dealer you could easily calculate what APR corresponds to particular monthly payment if you know the total cost of the car. The program does not require internet connection and installation. Just save it on your computer and run. TopDownload: fincalc-win32-bin.zip (121KB)