Computational screening of chemical properties of molecule based on DFT Homo & Lumo through python tool.

Computational chemistry software designed to compute the chemical properties of compounds falls under the category of dry research. The computational calculation of chemicals is a broad term. In this current study, chemical properties are estimated through computational methods, which is valuable for newly synthesis and altering chemicals compounds. After successful operation, computational chemistry software generates a log file. This newly developed software has interoperability with the density-functional theory software output file. Take only two inputs from the end user i.e. highest occupied molecule orbital (HOMO) and lowest un-occupied molecular orbital (LUMO) value and process on them; through this an automated, open source toolkit following outputs are prompt as a result: ionization energy, electron affinity, hardness, chemicalpotential, electronegativity and softness, electrophilicity index. Each parameter has its own unique value in chemistry. The acceptable result is 99.1 percent confidence interval.