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Finding Max and Min values of avg local ionisation energy from a cube file
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1
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625
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April 2, 2024
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How to run DEA-CCSD calculations
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5
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845
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March 28, 2024
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Screened range separation hybrid
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4
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837
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March 28, 2024
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LR-PCM for TDDFT
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2
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668
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March 24, 2024
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How can I define BASIS2 for metal atoms?
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3
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738
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March 6, 2024
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Dyson orbital of pyrazine
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6
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998
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March 5, 2024
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Running calculations with PyQChem
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1
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664
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February 23, 2024
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Slurm Module Instalation
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1
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615
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January 10, 2024
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Latest IQmol from GitHub refuses to compile
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5
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1421
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January 6, 2024
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QC_MD VIBRATIONAL spectra
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1
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620
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December 21, 2023
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How to troubleshoot artifical negative frequencies
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5
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1434
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November 20, 2023
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For two identical atoms, how to use an all electron basis set for one atom and a pseudopotential(ECP) for the other atom
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1
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921
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November 13, 2023
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Feeding ezDyson with DFT orbitals
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0
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569
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November 6, 2023
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Printing specific COVPs
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2
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750
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October 6, 2023
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Problem with output
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1
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564
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October 5, 2023
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Multiprocessor, gpu and iqmol
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3
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739
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August 28, 2023
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Parallel Q-Chem Jobs
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2
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825
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August 23, 2023
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Error in Q-Chem run part 1
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4
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812
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July 31, 2023
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Hardware for running Q-Chem
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0
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544
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July 25, 2023
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How to do the vibrational emission spectrum ？
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1
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646
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July 22, 2023
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Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
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8
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1063
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July 17, 2023
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How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
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1
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1079
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July 6, 2023
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SCF failed to converge in CDFT
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3
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1311
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July 6, 2023
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Optimize charge
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1
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558
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June 24, 2023
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Visualizing output containing ghost atoms
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5
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914
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June 13, 2023
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How to account for Spin Contamination
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2
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793
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June 13, 2023
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Read Archive file
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2
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759
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June 6, 2023
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Constructing CHARMM input for QM/MM
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3
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869
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May 19, 2023
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How to get oscillator strength EOM-CCSD
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5
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1235
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May 4, 2023
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Irc set? rpath?
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1
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669
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March 20, 2023
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