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Is it valid to use MOs other than canonical HF orbitals to run EOM-CC calculations
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4
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2268
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December 3, 2020
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Problem when zsh source qcenv.sh file
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2
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914
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November 30, 2020
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Missing output files with transmission calculation
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5
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1543
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November 25, 2020
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Compute E-field at nuclear positions
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1
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890
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November 24, 2020
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Ssh connection from IQmol on Mac
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5
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1902
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November 19, 2020
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Molden file for an excited state
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5
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2035
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November 17, 2020
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SOC between lowest lying singlet and triplet excited state
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5
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1546
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November 4, 2020
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Using AMOEBA on Q-Chem (or interface Tinker/Q-Chem)
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3
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1205
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October 30, 2020
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How to run Q-Chem on Azure Cloud
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1
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1129
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October 30, 2020
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Q-Chem fatal error occurred in module 0 and forms2/ShlPairs.C
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5
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2694
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October 28, 2020
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Insuffcient virtual memory
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2
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1183
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October 23, 2020
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Composite QM methods
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1
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803
|
October 11, 2020
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Unable to allocate requested memory in mega_alloc
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1
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1294
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October 10, 2020
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AIMD for reaction
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2
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1053
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October 9, 2020
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How to set up a QM/MM-Ewald calculation
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1
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1032
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September 8, 2020
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QM/MM energies within ONIOM and Janus schemes
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2
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1416
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September 4, 2020
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QM/MM optimization
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3
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1190
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August 11, 2020
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Size of molecular systems for NTOs analysis in TPA
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6
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972
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August 10, 2020
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Is FNO approximation applicable to EOM-EE-CCSD?
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2
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897
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July 7, 2020
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Resonances with projected-CAP
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1
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737
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July 7, 2020
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What to do if Q-Chem can't determine orbital irrep?
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1
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1828
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July 5, 2020
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How to plot diffuse orbitals in IQmol?
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1
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1097
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July 4, 2020
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