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Problem in QMMM energy and gradient, when calculating fused cyclopropane
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1
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684
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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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2958
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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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1202
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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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1299
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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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1214
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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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751
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January 31, 2022
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Webinar 60 by Diptarka Hait: Orbital Optimized Density Functional Theory for Electronic Excited States
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0
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1243
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January 26, 2022
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AIFDEM calculations
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4
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731
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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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779
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January 25, 2022
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AIFDEM triplet state
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6
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1183
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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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1001
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January 20, 2022
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Non-adiabatic coupling calculation
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1
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1254
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January 19, 2022
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Silent installation
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1
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717
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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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993
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January 15, 2022
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MECI energy convergence
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2
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1143
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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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1660
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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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946
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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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779
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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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1229
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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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2935
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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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764
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January 7, 2022
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Printing CC kinetic energy
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2
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726
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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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1226
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January 3, 2022
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Qchem fatal error
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7
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4224
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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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880
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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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933
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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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1746
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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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2332
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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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642
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December 20, 2021
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RAS-2SF Exciton decomposition
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3
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2009
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December 15, 2021
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