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About the Questions category
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0
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102
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July 1, 2020
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IQmol Hydrogen Visibility
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1
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12
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July 24, 2021
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PCM Dummy Cavities
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7
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68
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July 20, 2021
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PES scan with spin change
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2
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53
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July 19, 2021
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Running an interrupted job
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2
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44
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July 17, 2021
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Addition of an electric field without point charges
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1
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25
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July 17, 2021
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Printing grid information for DFT jobs
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4
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79
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July 8, 2021
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FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
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5
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44
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July 7, 2021
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Allocating memory in Windows
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4
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111
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July 7, 2021
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Q-Chem fetal error (srVWN)
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4
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49
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July 6, 2021
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Print symmetry labels for MOs
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5
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57
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June 30, 2021
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EFP-PCM hugely overestimating excitation energies
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3
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80
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June 29, 2021
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Negative frequency
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13
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229
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June 26, 2021
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Default PCM during a TDDFT/PCM calcualtion
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6
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89
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June 25, 2021
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ADC(2) calculation does not run with auxiliary basis
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10
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133
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June 25, 2021
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Can MEM_STATIC be set to more than 2 GB?
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7
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124
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June 25, 2021
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TD-DFT: Ordering of excited states
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1
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51
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June 24, 2021
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Orientation of transition dipole moment changes during optimization; does this mean something?
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2
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86
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June 24, 2021
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Several problems for using IQmol with HPC (Slurm)
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3
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92
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June 22, 2021
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The oxygen dissociation curve calculated by wB97M-V is not smooth
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6
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67
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June 21, 2021
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Reconstructing the relativistic splitting through TD-DFT calculations
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4
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71
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June 17, 2021
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TDDFT cis energy converg not met
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10
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108
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June 14, 2021
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Transition (dipole) moment
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3
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112
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June 12, 2021
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Triplet energy transfer
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1
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79
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May 24, 2021
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Q: Appropriate method for spin population
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4
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105
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May 22, 2021
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Effective Fragment Potential Method
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1
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89
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May 18, 2021
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IQMOL Question: Is it possible to plot Frontier Density Surface?
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2
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76
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May 17, 2021
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How to solve the crash problem of IRC calculation?
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1
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83
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May 14, 2021
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Minimum-energy crossing point between the S0 and S1
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4
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111
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May 13, 2021
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Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
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3
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81
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May 13, 2021
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