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FChk: add (un)converged geometry optimizations using Q-Chem input geometry#228

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berquist merged 1 commit into
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berquist:fchk-gopt
Jul 5, 2025
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FChk: add (un)converged geometry optimizations using Q-Chem input geometry#228
berquist merged 1 commit into
cclib:masterfrom
berquist:fchk-gopt

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@berquist

@berquist berquist commented Jul 5, 2025

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The deleted FChk/Gaussian03/dvb_gopt_unconverged.fchk and FChk/Gaussian16/dvb_gopt_unconverged.fchk were using the Gaussian input geometry; I chose the Q-Chem input geometry for consistency since it is in XYZ format rather than a Z-matrix.

They should all currently parse without error.

@berquist berquist merged commit 13e6218 into cclib:master Jul 5, 2025
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@berquist berquist deleted the fchk-gopt branch July 5, 2025 15:59
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