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parser obtaining wrong tot. energy value #21

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akvatol opened this issue Apr 24, 2023 · 0 comments
Open

parser obtaining wrong tot. energy value #21

akvatol opened this issue Apr 24, 2023 · 0 comments

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@akvatol
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akvatol commented Apr 24, 2023

If the geometry optimization is completed in one step, the parser receives an energy value that does not include dispersion energy (d3).
Here is an example of *.out file.
ws2nt84_66.log

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