Dear Junting
Did you compare your results with the work of McMurchie and Davidson from 1978? The expression for lambda in eq. (3.31) seems to match the implemented ferf for the basic integral.
Best
Matthias
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Dear Junting
The one-electron integral <a_c|-Z_c*erf(alpha*|r - R_c|)/(|r - R_c|)|b> can be rewritten as a three-center two-electron repulsion integral <ab||c> (see eq. 30 of this work).
HTH
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Dear Junting
The integral routine ai_verfc works with normalised Cartesian Gaussian functions. CP2K performs the normalisation already during the initialisation phase after the Gaussian basis set information was read.
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