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#1 Multiwfn and wavefunction analysis » Using .fchk files for TrESP analysis » 2024-12-02 13:54:54

tward2
Replies: 1

Hi,

The manual specifies the use of .wfn files for calculating the TrESP following electronic structure calculations using Gaussian, however, is it possible to just use .fchk files and still get meaningful results? The Multiwfn program does not reject the use of .fchk files for this calculation but wanted to check if this is permitted?

Thanks

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