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About the Questions category
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0
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143
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July 1, 2020
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Manual specification of DH-functionals
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8
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85
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December 2, 2021
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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14
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91
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November 30, 2021
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Restarting finite difference frequency jobs
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2
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43
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November 29, 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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41
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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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39
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November 26, 2021
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Symmetry of EOM-EE(EA)-CCSD
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8
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357
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November 26, 2021
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NMR calculation crashes with finer basis set
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2
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34
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November 23, 2021
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Problem with TDDFT excited state frequencies
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4
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66
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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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214
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November 20, 2021
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1 particle reduced density matrices of EOM-CCSD states
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2
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82
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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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70
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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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123
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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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124
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November 12, 2021
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Reading wavefunction
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6
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67
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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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53
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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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82
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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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60
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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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97
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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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65
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October 27, 2021
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PCM Dummy Cavities
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14
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245
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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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350
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October 21, 2021
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AFSSH-NAMD calculation between ground state and S1 - Bad Overlap
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7
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102
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October 19, 2021
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EDA fatal error in some path
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6
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116
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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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100
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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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73
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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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88
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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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55
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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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101
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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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71
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October 11, 2021
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