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QCHEM/CHARMM QM?MM Link atom
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3
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1022
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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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2134
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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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2435
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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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723
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December 20, 2021
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RAS-2SF Exciton decomposition
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3
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2132
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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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1216
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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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3058
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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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850
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December 11, 2021
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Herzberg-Teller term
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2
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1100
|
December 10, 2021
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HSE06 functional
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1
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814
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December 10, 2021
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Manual specification of DH-functionals
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8
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2365
|
December 2, 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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1166
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November 29, 2021
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SCF energy going up in the initial iterations
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3
|
2018
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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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1522
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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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2242
|
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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2801
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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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7668
|
November 13, 2021
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NBO 6 Hanging, It is
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13
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1621
|
November 12, 2021
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Reading wavefunction
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6
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1470
|
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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1763
|
November 9, 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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2700
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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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933
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October 29, 2021
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Trans_Enable -1 does not create any files
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4
|
878
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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
|
915
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October 27, 2021
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PCM Dummy Cavities
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14
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2296
|
October 24, 2021
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Q-Chem on M1 processors
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13
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2216
|
October 21, 2021
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EDA fatal error in some path
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6
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2185
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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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1459
|
October 18, 2021
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FNO Approach for the Non Hartree-Fock Orbital
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2
|
898
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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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1264
|
October 15, 2021
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