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Triplet excited state with SA-SF-DFT
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9
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3420
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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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958
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December 11, 2021
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Herzberg-Teller term
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2
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1324
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December 10, 2021
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HSE06 functional
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1
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926
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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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6324
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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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1447
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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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2685
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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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1493
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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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1351
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November 29, 2021
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SCF energy going up in the initial iterations
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3
|
2360
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November 26, 2021
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Problem with TDDFT excited state frequencies
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4
|
1733
|
November 22, 2021
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EOM-CCSD Natural Transition Orbitals
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6
|
2524
|
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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3164
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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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9412
|
November 13, 2021
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NBO 6 Hanging, It is
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13
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1954
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November 12, 2021
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Reading wavefunction
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6
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1669
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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
|
1946
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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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1293
|
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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1385
|
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
|
3036
|
November 2, 2021
|
|
Electron Coupling between Xe+ and F-
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1
|
1057
|
October 29, 2021
|
|
Trans_Enable -1 does not create any files
|
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4
|
1021
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October 28, 2021
|
|
The external force is not applied successfully in geometry optimation
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4
|
1051
|
October 27, 2021
|
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PCM Dummy Cavities
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14
|
2576
|
October 24, 2021
|
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Q-Chem on M1 processors
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13
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2529
|
October 21, 2021
|
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EDA fatal error in some path
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6
|
2425
|
October 18, 2021
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General questions regarding EOM-CCSD calculations
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2
|
1741
|
October 18, 2021
|
|
FNO Approach for the Non Hartree-Fock Orbital
|
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2
|
1039
|
October 17, 2021
|
|
Cartesian Hessian on HESS file Incompatible with Current System
|
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7
|
1487
|
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
|
2281
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October 15, 2021
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