ReWoTes project from Anup #63
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…ve the relevant text to README.md.
…nly selects a basis based on the threshold of the precision. Later on, I will add the electronic structure calculations.
… is complaining about it.
…e are two geometries for a molecule instead of one. So, that a difference in energy can be compared instead of raw energy values which are meaningless to compare across theories.
…ng the raw numbers now.
…for all the molecules with 2-20 atoms. Let's see how it goes.
…ted for these but the structure is there to increase the system size in the future.
…ded a select basis set in the tests. 3) added tests for the select basis set function.
…n be adjusted later on.
…ded here such as frequency calculations etc.
…rmation for a set of molecules for which csv data is to be generated to be used later.
…basis from a csv data and a pair of molecules (the new molecule and the reference).
…ether. It return the basis set depending on the new molecule's ASE object and the reference ASE object as well as the CSV file containing errors.
…nd non-vibrational case right now.
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This code provides a basis set for DFT calculation to target a CCSD level of accuracy within a tolerance.
Tests are provided to more help for the users.