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Addition of an electric field without point charges
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|
1
|
1427
|
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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976
|
July 7, 2021
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|
Printing grid information for DFT jobs
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4
|
1203
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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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1199
|
July 7, 2021
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|
Allocating memory in Windows
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4
|
1006
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July 7, 2021
|
|
Q-Chem fetal error (srVWN)
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4
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847
|
July 6, 2021
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Print symmetry labels for MOs
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5
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933
|
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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1250
|
June 10, 2021
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EFP-PCM hugely overestimating excitation energies
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3
|
876
|
June 29, 2021
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Negative frequency
|
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13
|
3984
|
June 26, 2021
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Default PCM during a TDDFT/PCM calcualtion
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6
|
1089
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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
|
1955
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June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
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|
7
|
2245
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
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1
|
800
|
June 24, 2021
|
|
Orientation of transition dipole moment changes during optimization; does this mean something?
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2
|
1628
|
June 24, 2021
|
|
EFP print out during excited state calculations
|
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0
|
960
|
June 23, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
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|
3
|
1725
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
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6
|
1520
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
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|
4
|
779
|
June 17, 2021
|
|
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
|
1654
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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1
|
2275
|
June 15, 2021
|
|
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
|
1007
|
May 26, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
1694
|
June 2, 2021
|
|
How to compute Franck-Condon factors
|
|
5
|
3079
|
June 2, 2021
|
|
Webinar 42 by István Ladjánszki: GPU Computing with Q-Chem and BrianQC
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|
1
|
1247
|
May 26, 2021
|
|
Webinar 44 by Maximilian Menger: PySurf - A Framework for Database Accelerated Direct Dynamics
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|
0
|
1078
|
October 28, 2020
|
|
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
|
1137
|
November 23, 2020
|
|
Webinar 49 by Bushra Alam : Ab-Initio Frenkel Davydov Exciton Model: A tool to investigate collective excitations in the extended systems
|
|
0
|
1097
|
April 2, 2021
|
|
Webinar 50 by Evgeny Epifanovsky : What's New in Q-Chem 5.4
|
|
0
|
1097
|
May 6, 2021
|
|
Q: Appropriate method for spin population
|
|
4
|
1495
|
May 22, 2021
|