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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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666
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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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705
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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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1209
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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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1822
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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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471
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December 20, 2021
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RAS-2SF Exciton decomposition
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3
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1565
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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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752
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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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1778
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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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581
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December 11, 2021
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Herzberg-Teller term
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2
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581
|
December 10, 2021
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HSE06 functional
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1
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536
|
December 10, 2021
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Restarting calculations and performing multi-step jobs
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5
|
3979
|
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
|
727
|
November 22, 2021
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Manual specification of DH-functionals
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8
|
1495
|
December 2, 2021
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Editing a post's subject
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5
|
779
|
December 1, 2021
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Restarting finite difference frequency jobs
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2
|
1020
|
November 29, 2021
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Is it possible to print the 2-RDM with Q-Chem?
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3
|
747
|
November 29, 2021
|
|
SCF energy going up in the initial iterations
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3
|
1230
|
November 26, 2021
|
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Problem with TDDFT excited state frequencies
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4
|
1001
|
November 22, 2021
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EOM-CCSD Natural Transition Orbitals
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6
|
1669
|
November 20, 2021
|
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How to subtract cube files of electron density generated by QChem?
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6
|
1818
|
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
|
3652
|
November 13, 2021
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NBO 6 Hanging, It is
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13
|
966
|
November 12, 2021
|
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Reading wavefunction
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6
|
972
|
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
|
1183
|
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
|
657
|
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
|
748
|
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
|
1721
|
November 2, 2021
|
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Electron Coupling between Xe+ and F-
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1
|
650
|
October 29, 2021
|
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Trans_Enable -1 does not create any files
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4
|
583
|
October 28, 2021
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