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Allow for more atomic numbers in qchem workflow #4670

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obliviateandsurrender opened this issue Oct 12, 2023 · 1 comment
Closed

Allow for more atomic numbers in qchem workflow #4670

obliviateandsurrender opened this issue Oct 12, 2023 · 1 comment
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enhancement ✨ New feature or request

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@obliviateandsurrender
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Feature details

Now that we can load the basis sets from basissetexchange, allow for using all the existing elements in the periodic table in the qchem workflow.

Implementation

We can use the following list to increase support all the elements

elem_symbols = [
        '_',
        'H',  'He',
        'Li', 'Be', 'B',  'C',  'N',  'O',  'F',  'Ne',
        'Na', 'Mg', 'Al', 'Si', 'P',  'S',  'Cl', 'Ar',
        'K',  'Ca', 'Sc', 'Ti', 'V',  'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga',
        'Ge', 'As', 'Se', 'Br', 'Kr',
        'Rb', 'Sr', 'Y',  'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In',
        'Sn', 'Sb', 'Te', 'I', 'Xe',
        'Cs', 'Ba',
        'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu',
        'Hf', 'Ta', 'W',  'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn',
        'Fr', 'Ra',
        'Ac', 'Th', 'Pa', 'U',  'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr',
        'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'
]

How important would you say this feature is?

2: Somewhat important. Needed this quarter.

Additional information

No response

@obliviateandsurrender obliviateandsurrender added the enhancement ✨ New feature or request label Oct 12, 2023
@obliviateandsurrender
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Completed with #5821.

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