(git:e7e05ae)
xtb_ehess.F File Reference

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Modules

module  xtb_ehess
 Calculation of Coulomb Hessian contributions in xTB.
 

Functions/Subroutines

subroutine, public xtb_ehess::xtb_coulomb_hessian (qs_env, ks_matrix, charges1, mcharge1, mcharge)
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