sulalith99 Goto Github PK
Name: sulalith_samarasinghe
Type: User
Company: Department of Chemistry, Kansas State University
Bio: Graduate Research Assistant, Department of Chemistry, Kansas State University.
Location: Manhattan, Kansas
sulalith_samarasinghe's Projects
autopilot-adf
for Ag penta nanorod dimer systems
charge_finder-adf
for Ag penta nanorod dimer systems
energy_minimizer_with_sd_programme
a Python script that uses the steepest descent method to find the minimum energy value of a given function
excitation-states-gamess
These two scripts will extract the excitation information in the GAMESS log file from CI calculations in a interactive manner.
gaco-gaussian
a Python script used to extract Gaussian output results such as, optimized energy values in both hartrees per particle and electronvolts units, DC kerr(-w;w,0,0) parallel and perpendicular gamma values, EFISHG(-2w;w,w,0) parallel and perpendicular gamma values, and more
nmr_shielding-adf
for ADF NMR calculations
pmail
a program that will send e-mails through a Python script
processfinder
a program that can find whether a program is in process or not
profinder
a Python script that will find whether a specific program/software is in process or not and will send an email to the user once the process is completed
pyplot-adf
A combination of shell and Python scripts to extract and generate absorption plots.
python_for_beginners
for those who are interested in learning Python, these introductory scripts will be helpful
restart-gaussian
a program that is mainly developed to calculate Gaussian files automatically
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