BasisSetSelector#30

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gravityshouldbenaut wants to merge 6 commits intoExabyte-io:masterfrom

gravityshouldbenaut:master

Commits on Sep 16, 2022

basis set selector works for H,He,Li,Be,B,C,N,O,F,Ne,Na,Mg,Al,Si,P,S,Cl invididaul atoms for cc-pVTZ, aug-cc-pVDZ, and 6-31g basis sets with B3LYP as the DFT method
Samarth Sandeep
committed
multi-atom systems setup using addition of hartree energies
Samarth Sandeep
committed
added pdb input capability
Samarth Sandeep
committed
added additive homo-lumo to help pick basis sets that find the lowest homo-lumo convergence
Samarth Sandeep
committed
made the basis set selector command line usable
Samarth Sandeep
committed
made the basis set selector command line usable
Samarth Sandeep
committed