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Load CC amplitude from FCHK & Add documentation #176

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FarnazH opened this issue Aug 5, 2020 · 0 comments
Open

Load CC amplitude from FCHK & Add documentation #176

FarnazH opened this issue Aug 5, 2020 · 0 comments

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@FarnazH
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FarnazH commented Aug 5, 2020

A few useful IOp that will ensure that interesting data is in fchk files.
IOp(9/11=1) [store CC amplitudes]. Probalby also MP amplitudes and CISD coefficients, but ambiguous (= bad) documentation.

Unfortunately I could not find an option to print out MOs and DMs all along a trajectory/IRC.

Originally posted by @PaulWAyers in #139 (comment)
@FarnazH FarnazH modified the milestone: 1.0.0 Aug 5, 2020
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