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About the How To category
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0
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1357
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July 1, 2020
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r2scan very slow (not scf but doing extra calculations)
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1
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43
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August 20, 2026
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Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
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18
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4711
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May 25, 2026
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CDFT block set up
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1
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352
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May 7, 2026
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Q-Chem license on new MacOS
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0
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481
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February 17, 2026
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How to read saved scratch file for hessian
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1
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522
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January 22, 2026
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How to work with intermolecular distance?
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1
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535
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January 5, 2026
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How to define intermolecular distance and charge between two molecule?
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3
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636
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January 3, 2026
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Second Derivative for DC-DFT
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9
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900
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November 21, 2025
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EOMCCSDT calculations
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2
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629
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September 29, 2025
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Irreducible representation of electrons
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1
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634
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October 3, 2025
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Fuller context of error messages
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1
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533
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September 24, 2025
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NTO Analysis
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9
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1888
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August 17, 2025
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TDDFT-1D Convergence Issue
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8
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1178
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July 30, 2025
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How to do PES of a specific singlet excited state
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2
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850
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June 2, 2025
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Getting whole set of OPDMs and Dyson orbitals
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2
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970
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May 23, 2025
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How to generate NTO cube files for EOM-EE calculations?
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4
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1675
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May 18, 2025
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How to use ccsd to get analytical polarizability
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3
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1018
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May 14, 2025
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How to Save Localized Orbitals?
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3
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930
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March 20, 2025
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Restart calculation using .fchk file
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2
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1081
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March 3, 2025
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Setting up emission calculation with ptSS-PCM
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2
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903
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February 21, 2025
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How to use the qarchive file with IQmol
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0
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839
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January 18, 2025
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Generating spectra from snapshots
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3
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835
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December 3, 2024
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Natural orbitals (NOs) in tddft
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1
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891
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November 26, 2024
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Use existing MOs without new SCF cycle
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2
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979
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November 22, 2024
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How to set up a "water interaction" optimization calculation?
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1
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939
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November 21, 2024
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Explicit Solvation Models in Q-Chem
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2
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2215
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November 1, 2024
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TS search without exact hessian
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5
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957
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October 29, 2024
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Q chem software
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3
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1083
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October 10, 2024
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Modifying orbital occupancy
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3
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1152
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September 3, 2024
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