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Qchem fatal error
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7
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4518
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January 2, 2022
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Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
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1
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961
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December 28, 2021
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QCHEM/CHARMM QM?MM Link atom
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3
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1029
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December 27, 2021
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Units for Gradient of the state energy in force calculation
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1
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2211
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December 26, 2021
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Error in TD-DFT (setman/rpa_dia.C): Unable to diagonalize A-B
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3
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2444
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December 26, 2021
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How to print the density and gamma on the grids for ground and excited states
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1
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728
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December 20, 2021
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RAS-2SF Exciton decomposition
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3
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2146
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December 15, 2021
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SS(V)PE input question
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4
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1232
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December 14, 2021
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Triplet excited state with SA-SF-DFT
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9
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3105
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December 12, 2021
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Race Issues On multi-core systems
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2
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856
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December 11, 2021
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Herzberg-Teller term
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2
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1116
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December 10, 2021
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HSE06 functional
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1
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824
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December 10, 2021
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Restarting calculations and performing multi-step jobs
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5
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5867
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December 9, 2021
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Webinar 59 by David Casanova: Restricted Active Space CI family of methods in Q-Chem
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0
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1300
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November 22, 2021
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Manual specification of DH-functionals
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8
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2385
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December 2, 2021
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Editing a post's subject
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5
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1306
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December 1, 2021
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Is it possible to print the 2-RDM with Q-Chem?
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3
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1179
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November 29, 2021
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SCF energy going up in the initial iterations
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3
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2052
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November 26, 2021
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Problem with TDDFT excited state frequencies
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4
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1538
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November 22, 2021
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EOM-CCSD Natural Transition Orbitals
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6
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2277
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November 20, 2021
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How to subtract cube files of electron density generated by QChem?
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6
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2841
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November 15, 2021
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SCF not convergence, I can't optimize my structure in solution environment which was optimized in vacuum
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16
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8014
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November 13, 2021
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NBO 6 Hanging, It is
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13
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1658
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November 12, 2021
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Reading wavefunction
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6
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1483
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November 10, 2021
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Can't calculate more states using eom-sf-ccsd calculation in Q-Chem 5.4.0
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4
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1776
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November 9, 2021
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Webinar 56 by Martin Head-Gordon: Evaluating Oxidation States in Challenging Organometallic Complexes: What are the Electrons Doing?
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0
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1150
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August 16, 2021
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Webinar 57 by Eugene DePrince: Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons
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0
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1236
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September 15, 2021
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Calculate the adiabatic excitation energy difference between two state, Electronic Transition Dipole Emission(ETDE) andElectronic Transition Dipole Absorption (EDMA)
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5
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2738
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November 2, 2021
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Electron Coupling between Xe+ and F-
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1
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940
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October 29, 2021
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Trans_Enable -1 does not create any files
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4
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890
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October 28, 2021
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