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Fixed SCF parsing from Gaussian log files #18

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Fixed SCF parsing from Gaussian log files #18

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2 changes: 1 addition & 1 deletion fastlogfileparser/gaussian/utils/regexes.py
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Expand Up @@ -8,7 +8,7 @@
"zpe_per_atom": r"ZeroPoint=(-?\d+.\d+)", # per atom basis in Gaussian (Hartree/Particle)
"wavefunction_energy": r"[CBSQB3|MP2|G4|G3|G2|CCSD|CCSD\(T\)]=(-?\d+.\d+)",
"recovered_energy": r" Recovered energy=\s+(-?\d+.\d+)",
"scf": r"(?<! >>>>>>>>>> Convergence criterion not met\.\n) SCF Done: E\(.*\) = -?(\d+\.\d+)",
"scf": r"(?<! >>>>>>>>>> Convergence criterion not met\.\n) SCF Done: E\(.*\) = (-?\d+\.\d+)",
"frequencies": r" Frequencies --\s+(-?\d+.\d+)\s+(-?\d+.\d+)\s+(-?\d+.\d+)",
"std_forces": (
r" Forces in standard orientation:\n"
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