Putting a basis set on all hydrogens.

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helloworld
Putting a basis set on all hydrogens.

Hi users,

I am using chemshell with orca (for qm) and dl-poly package(for mm). I wanted to put a particular basis set on all hydrogens in the qm region.
Do I have to edit the orca.tcl file ? If yes, what do I need to add ?

Thank you,
Shreya

tomkeal
tomkeal's picture
Putting a basis set on all hydrogens

Hi Shreya,

You should be able to do this with the "newgto" option, which accepts a list of pairs of atom labels and basis names. It will insert a newGTO definition in the basis block which overrides the basis set specification for a given atom.

Hope that helps,

Tom

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