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Manual specification of DH-functionals
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8
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2577
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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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1426
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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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1284
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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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2263
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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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1662
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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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2434
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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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3045
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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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9123
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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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1843
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November 12, 2021
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Reading wavefunction
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6
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1585
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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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1886
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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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1237
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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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1333
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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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2936
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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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1012
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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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972
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October 28, 2021
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The external force is not applied successfully in geometry optimation
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4
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996
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October 27, 2021
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PCM Dummy Cavities
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14
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2472
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October 24, 2021
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Q-Chem on M1 processors
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13
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2427
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October 21, 2021
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EDA fatal error in some path
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6
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2345
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October 18, 2021
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General questions regarding EOM-CCSD calculations
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2
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1670
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October 18, 2021
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FNO Approach for the Non Hartree-Fock Orbital
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2
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981
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October 17, 2021
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Cartesian Hessian on HESS file Incompatible with Current System
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7
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1398
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October 15, 2021
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Ways to deal with non convergence in optimizing the structure and get the maximum optimization cycle
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2
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2197
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October 15, 2021
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FSSH Hopping probability between states
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5
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1232
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October 13, 2021
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Issues when printing cube files
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2
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1279
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October 11, 2021
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Webinar 58 by Tim Neudecker: Geometry optimizations and AIMD simulations of molecules under pressure
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3
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1826
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October 13, 2021
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TDDFT cis energy converg not met
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11
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2517
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October 4, 2021
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QM/MM Input Builder
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4
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1661
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September 29, 2021
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Search function?
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4
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1152
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September 26, 2021
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