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Welcome to Q-Chem Talk
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1
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378
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July 1, 2020
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AIFDEM calculations
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1
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10
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January 22, 2022
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AIFDEM triplet state
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6
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95
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January 22, 2022
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Coupling for electron transfer (two monoatomic ions)
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0
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10
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January 21, 2022
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Gradient and Hessian printing on S0
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2
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18
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January 20, 2022
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Non-adiabatic coupling calculation
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1
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34
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January 19, 2022
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Silent installation
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1
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36
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January 17, 2022
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Print gradient information in SP
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1
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31
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January 15, 2022
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MECI energy convergence
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2
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50
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January 13, 2022
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Fatal error Q-Chem 5.4.2
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7
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73
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January 11, 2022
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QM/MM for large zeolite cluster
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2
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52
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January 11, 2022
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Two link atoms in QCHEM/CHARMM QM/MM
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1
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50
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January 10, 2022
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Why qchem stop without any error or tip?
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1
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52
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January 8, 2022
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Trying to Match QCHEM Settings to Gaussian16 Settings
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2
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57
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January 7, 2022
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Denote a fragment as excited state in electronic coupling calculation?
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1
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38
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January 7, 2022
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Printing CC kinetic energy
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2
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50
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January 4, 2022
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Keep 2 bond lengths the same
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5
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60
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January 3, 2022
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Qchem fatal error
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7
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99
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January 2, 2022
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Q-Chem 5.4.2 and BrianQC 1.2.1 wall clock time discrepancy
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1
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83
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December 28, 2021
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QCHEM/CHARMM QM?MM Link atom
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3
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67
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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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42
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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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319
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December 26, 2021
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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16
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233
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December 22, 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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55
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December 20, 2021
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RAS-2SF Exciton decomposition
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3
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91
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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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67
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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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160
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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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64
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December 11, 2021
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Herzberg-Teller term
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2
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78
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December 10, 2021
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HSE06 functional
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1
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53
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December 10, 2021
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