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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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1522
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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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402
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December 20, 2021
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RAS-2SF Exciton decomposition
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3
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1297
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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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634
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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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1412
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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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385
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December 11, 2021
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Herzberg-Teller term
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2
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510
|
December 10, 2021
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HSE06 functional
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1
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455
|
December 10, 2021
|
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Restarting calculations and performing multi-step jobs
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5
|
3515
|
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
|
621
|
November 22, 2021
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Manual specification of DH-functionals
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8
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1240
|
December 2, 2021
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Editing a post's subject
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5
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655
|
December 1, 2021
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Restarting finite difference frequency jobs
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2
|
852
|
November 29, 2021
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Is it possible to print the 2-RDM with Q-Chem?
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3
|
646
|
November 29, 2021
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SCF energy going up in the initial iterations
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3
|
1014
|
November 26, 2021
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Problem with TDDFT excited state frequencies
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4
|
849
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November 22, 2021
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EOM-CCSD Natural Transition Orbitals
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6
|
1279
|
November 20, 2021
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How to subtract cube files of electron density generated by QChem?
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6
|
1536
|
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
|
2997
|
November 13, 2021
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NBO 6 Hanging, It is
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13
|
826
|
November 12, 2021
|
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Reading wavefunction
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6
|
755
|
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
|
945
|
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
|
558
|
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
|
630
|
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
|
1409
|
November 2, 2021
|
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Electron Coupling between Xe+ and F-
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1
|
497
|
October 29, 2021
|
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Trans_Enable -1 does not create any files
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4
|
470
|
October 28, 2021
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The external force is not applied successfully in geometry optimation
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4
|
544
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October 27, 2021
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PCM Dummy Cavities
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14
|
1241
|
October 24, 2021
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Q-Chem on M1 processors
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13
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1257
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October 21, 2021
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