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EOM-CCSD Natural Transition Orbitals
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6
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1733
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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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1907
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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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3965
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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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1014
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November 12, 2021
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Reading wavefunction
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6
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1026
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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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1247
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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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714
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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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816
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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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1826
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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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687
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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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612
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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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664
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October 27, 2021
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PCM Dummy Cavities
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14
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1488
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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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1470
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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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1676
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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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854
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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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646
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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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872
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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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1202
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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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741
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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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665
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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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939
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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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1478
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October 4, 2021
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QM/MM Input Builder
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4
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1029
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September 29, 2021
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Search function?
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4
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665
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September 26, 2021
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Fine and ultrafine grid
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1
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864
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September 24, 2021
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Fchk format options
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3
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1722
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September 24, 2021
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Regarding Maximum Overlap Method (MOM)
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1
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640
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September 17, 2021
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Strange excitation energies from ADC(3)
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0
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610
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September 13, 2021
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Parallel execution of ADC(3)
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2
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775
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September 13, 2021
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