rugwed-lokhande
3rd year graduate student working in @ramirandaq group at UF. My research is in the field of quantum chemistry with focus on new wavefunction method development
Pinned Repositories
Elements_of_quantum_chemistry
Electronic structure methods coded as a part of course curriculum taught by Dr. Rodney Bartlett at UF chemistry
fanpy
Projectively-optimized geminal and "fancyCI" wavefunctions
wavefunction_development_in_fanpy
These are the codes which need to be pasted in the wavenfunction folder in fanpy repository. These are the overlaps corresponding to a specific wavefunction.
fanpt_scripts
scripts to run fanpt calculations
fanpy_scripts
Various steps for running fanpy calculations
CBIO3_logD
This repository includes the jupyter notebook and necessary files for the prediction of logD at different pH values.
Fanpy_
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.
lexin-chen
rugwed-lokhande
Traveling_salesman_problem
TSP net implementation in python
rugwed-lokhande's Repositories
rugwed-lokhande/Fanpy_
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.
rugwed-lokhande/fanpt_scripts
scripts to run fanpt calculations
rugwed-lokhande/fanpy_scripts
Various steps for running fanpy calculations
rugwed-lokhande/Traveling_salesman_problem
TSP net implementation in python
rugwed-lokhande/Elements_of_quantum_chemistry
Electronic structure methods coded as a part of course curriculum taught by Dr. Rodney Bartlett at UF chemistry
rugwed-lokhande/rugwed-lokhande
rugwed-lokhande/lexin-chen
rugwed-lokhande/undergrad_projects
rugwed-lokhande/useful_tools_for_quantum_chemistry
Contains small tools related to computational chemistry
rugwed-lokhande/wavefunction_development_in_fanpy
These are the codes which need to be pasted in the wavenfunction folder in fanpy repository. These are the overlaps corresponding to a specific wavefunction.
rugwed-lokhande/CBIO3_logD
This repository includes the jupyter notebook and necessary files for the prediction of logD at different pH values.
rugwed-lokhande/fanpy
Projectively-optimized geminal and "fancyCI" wavefunctions