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About the How To category
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0
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1112
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July 1, 2020
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Second Derivative for DC-DFT
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9
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332
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November 21, 2025
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EOMCCSDT calculations
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2
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341
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September 29, 2025
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Irreducible representation of electrons
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1
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279
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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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295
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September 24, 2025
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NTO Analysis
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9
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570
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August 17, 2025
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TDDFT-1D Convergence Issue
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8
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527
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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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503
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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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515
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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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1188
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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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596
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May 14, 2025
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Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
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9
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3294
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April 30, 2025
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How to Save Localized Orbitals?
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3
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572
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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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613
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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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570
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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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553
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January 18, 2025
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Generating spectra from snapshots
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3
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581
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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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595
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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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623
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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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588
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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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1015
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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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601
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October 29, 2024
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Q chem software
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3
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749
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October 10, 2024
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Modifying orbital occupancy
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3
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762
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September 3, 2024
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HOMO-LUMO in SF-TDDFT method
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7
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1283
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August 20, 2024
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Iqmol 3 (latest version)
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2
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1513
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August 12, 2024
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How to fix this problem?
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1
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809
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July 15, 2024
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How fix the message " illegal primitive type " when open wfn file using AIM2000
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3
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716
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June 27, 2024
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Global density dependent (GDD) tuning procedure
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3
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788
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April 17, 2024
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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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620
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April 2, 2024
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