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Welcome to Q-Chem Talk
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1
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248
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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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52
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July 19, 2021
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Running an interrupted job
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2
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43
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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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Webinar 54 by WanZhen Liang: Computationally Efficent Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra
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0
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50
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July 7, 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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48
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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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Webinar 53 by Selim Sami: Q-Force: Automated parametrization of QM-based force fields using Q-Chem
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0
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92
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June 10, 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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88
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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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50
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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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85
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June 24, 2021
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EFP print out during excited state calculations
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0
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46
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June 23, 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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Simulating core photoelectron spectroscopy using the equation-of-motion coupled-cluster method for ionization potentials with the frozen-core and core-valence-separation approximations ((fc)-CVS-EOM-IP-CC)
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12
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357
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June 17, 2021
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Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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1
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132
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June 15, 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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Webinar 51 by John Herbert: Implicit Solvation Models in Q-Chem, for Ground and Excited States
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1
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120
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June 9, 2021
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2021 Michael Wormit Award Webinar by Marta Lopez Vidal: Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy
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0
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69
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May 26, 2021
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