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Problem in QMMM energy and gradient, when calculating fused cyclopropane
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1
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876
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February 14, 2022
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FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
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7
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3447
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February 8, 2022
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Bonded ALMO-EDA jobs failing at last step
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3
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1450
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February 6, 2022
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I wander and lost around EOM calculation
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3
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1580
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February 6, 2022
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Why was GPU not used for this calculation?
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4
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1604
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January 31, 2022
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Outputs for examples are missing
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2
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933
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January 31, 2022
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AIFDEM calculations
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4
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1036
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January 26, 2022
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Coupling for electron transfer (two monoatomic ions)
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3
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1021
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January 25, 2022
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AIFDEM triplet state
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6
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1486
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January 22, 2022
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Gradient and Hessian printing on S0
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2
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1255
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January 20, 2022
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Non-adiabatic coupling calculation
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1
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1703
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January 19, 2022
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Silent installation
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1
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919
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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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1186
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January 15, 2022
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MECI energy convergence
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2
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1522
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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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2107
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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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1231
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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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979
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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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1449
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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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4441
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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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927
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January 7, 2022
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Printing CC kinetic energy
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2
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947
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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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1588
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January 3, 2022
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Qchem fatal error
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7
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4970
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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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1101
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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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1159
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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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2651
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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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2602
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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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840
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December 20, 2021
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RAS-2SF Exciton decomposition
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3
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2386
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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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1407
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December 14, 2021
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