data for the manuscript 'Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations' by Chirantan Pramanik and Itay Halevy
Description
DFT and DFPT calculations output files and phonon csv files (using plane wave PBE xc-functional and the PAW pseudopotentials in Quantum ESPRESSO and DFT-B3LYP functional and Pople basis sets in Gaussian) for the manuscript 'Ab initio density functional theory study of magnesium and sulfate impurities in CaCO3 and their effects on mineral-solution equilibrium isotope fractionations' by Chirantan Pramanik and Itay Halevy. Python scripts for partition functions and stable isotope fractionation calculations are also included.
Files
Steps to reproduce
Using the DFT and DFPT calculations input files (*.in for Quantum ESPRESSO and *.com of *.gjf for Gaussian), the output files (*.out for QE and *.log for Gaussian) can be produced by running the calculations in Quantum ESPRESSO using plane wave PBEsol and PBE xc-functionals and the PAW pseudopotentials and in Gaussian16 using DFT-B3LYP functional and Pople basis sets with or without PCM.
Institutions
Categories
Funding
Weizmann Institute of Science