| 8:04:01 AM PDT - Fri, Aug 4th 2017 |
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Hi,
So I have an executable file. Thank you.
However, a new problem arose.
I can compile only the original version, but not the version with modifications.
NWChem supports only two of three versions of the ESP method described in the article by Kollman et al.
I use the third method that Bert helped me to implement many years ago.
First of all, could you say me who Bert is, so that I can refer in the articles on these modifications.
Could you support the method 3, since I can no longer support it myself?
Source code attached. esp.zip
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