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Version 2.0 checklist
#1395 · berquist opened on Mar 22, 2024
9

Labels Milestones New issue

QChem: parse the ALMO-CIS section for excitation quantities

cclib/cclib

#1631

· berquist opened

on Jul 6, 2025

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Q-Chem: cannot parse ALMO-CIS output

#1630

· berquist opened

on Jul 6, 2025

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Gaussian16.A.03 single-point E UCCSD(T,full) parsing

#1615

· PolyachenkoYA opened

on Jun 7, 2025

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'atommasses' array doubled for NBO calculations

#1402

· TimoSommer opened

on Apr 3, 2024

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allow assigned occupancy to be skipped if present

cclib/cclib

#1308

· amandadumi opened

on Nov 25, 2023

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Error parsing molecular orbitals in openmolcas

#1109

· ltalirz opened

on Feb 10, 2022

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gaussian parser: Wrong number of basis functions

#1048

· BalticPinguin opened

on Jun 22, 2021

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Psi4 SAPT0 calculation that doesn't parse

#993

· berquist opened

on Dec 28, 2020

·

Parsing Gaussian16 outputs with anharmonic vibrational calculations leads to dubious results

#849

· marcin-witkowski opened

on Apr 28, 2020

·

Parsing Gaussian09 outputs that include anharmonic vibrational frequencies analysis results in ValueError

#848

· marcin-witkowski opened

on Apr 28, 2020

·

<code>regression/DALTON/DALTON-2013/C_bigbasis.aug-cc-pCVQZ.out</code> has junk in <code>mosyms</code>

good-first-issue

#838

· berquist opened

on Apr 11, 2020

·

Add water-pes job to test suite or regressions

good-first-issue

#500

· langner opened

on Apr 13, 2018

·

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