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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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1017
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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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1322
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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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1307
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July 7, 2021
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Allocating memory in Windows
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4
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1121
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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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916
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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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1039
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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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1330
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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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929
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June 29, 2021
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Negative frequency
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13
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4454
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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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1191
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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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2346
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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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2581
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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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895
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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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1769
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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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1027
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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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1864
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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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1732
|
June 21, 2021
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Reconstructing the relativistic splitting through TD-DFT calculations
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4
|
890
|
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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1938
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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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2427
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June 15, 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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1087
|
May 26, 2021
|
|
How to compute photoionization cross sections
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4
|
1797
|
June 2, 2021
|
|
How to compute Franck-Condon factors
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5
|
3330
|
June 2, 2021
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Webinar 42 by István Ladjánszki: GPU Computing with Q-Chem and BrianQC
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1
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1326
|
May 26, 2021
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Webinar 44 by Maximilian Menger: PySurf - A Framework for Database Accelerated Direct Dynamics
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0
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1144
|
October 28, 2020
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Webinar 45 by Maximilian Menger and Vale Cofer-Shabica: Chemistry doesn't happen in a vacuum: Bringing advanced solvent environments to Q-Chem for dynamics and more
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0
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1236
|
November 23, 2020
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Webinar 49 by Bushra Alam : Ab-Initio Frenkel Davydov Exciton Model: A tool to investigate collective excitations in the extended systems
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0
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1182
|
April 2, 2021
|
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Webinar 50 by Evgeny Epifanovsky : What's New in Q-Chem 5.4
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0
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1184
|
May 6, 2021
|
|
Q: Appropriate method for spin population
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4
|
1642
|
May 22, 2021
|
|
Effective Fragment Potential Method
|
|
1
|
1085
|
May 18, 2021
|