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About the How To category
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0
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695
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July 1, 2020
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Setting up emission calculation with ptSS-PCM
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2
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15
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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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72
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January 18, 2025
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Generating spectra from snapshots
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3
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139
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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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114
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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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126
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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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120
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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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197
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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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131
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October 29, 2024
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Q chem software
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3
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222
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October 10, 2024
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Modifying orbital occupancy
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3
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243
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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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414
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August 20, 2024
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Iqmol 3 (latest version)
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2
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369
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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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301
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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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253
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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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397
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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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314
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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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417
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March 28, 2024
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Screened range separation hybrid
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4
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416
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March 28, 2024
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LR-PCM for TDDFT
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2
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364
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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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323
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March 6, 2024
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Dyson orbital of pyrazine
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6
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518
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March 5, 2024
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Running calculations with PyQChem
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1
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356
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February 23, 2024
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Slurm Module Instalation
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1
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364
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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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677
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January 6, 2024
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QC_MD VIBRATIONAL spectra
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1
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372
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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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787
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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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516
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November 13, 2023
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How to generate NTO cube files for EOM-EE calculations?
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2
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554
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November 9, 2023
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Feeding ezDyson with DFT orbitals
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0
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343
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November 6, 2023
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