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Adding multipole field in calculations with PCM solvents
|
|
1
|
834
|
July 28, 2021
|
|
Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
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|
4
|
945
|
July 28, 2021
|
|
IQmol Hydrogen Visibility
|
|
2
|
796
|
July 26, 2021
|
|
PES scan with spin change
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|
2
|
1693
|
July 19, 2021
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|
Running an interrupted job
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|
2
|
884
|
July 17, 2021
|
|
Addition of an electric field without point charges
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1
|
1700
|
July 17, 2021
|
|
Webinar 54 by WanZhen Liang: Computationally Efficent Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra
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0
|
1105
|
July 7, 2021
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Printing grid information for DFT jobs
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|
4
|
1468
|
July 8, 2021
|
|
FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
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|
5
|
1418
|
July 7, 2021
|
|
Allocating memory in Windows
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|
4
|
1252
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
|
|
4
|
1020
|
July 6, 2021
|
|
Print symmetry labels for MOs
|
|
5
|
1190
|
June 30, 2021
|
|
Webinar 53 by Selim Sami: Q-Force: Automated parametrization of QM-based force fields using Q-Chem
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0
|
1461
|
June 10, 2021
|
|
EFP-PCM hugely overestimating excitation energies
|
|
3
|
1009
|
June 29, 2021
|
|
Negative frequency
|
|
13
|
4857
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
|
|
6
|
1310
|
June 25, 2021
|
|
ADC(2) calculation does not run with auxiliary basis
|
|
10
|
2524
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
|
|
7
|
2948
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
|
|
1
|
980
|
June 24, 2021
|
|
Orientation of transition dipole moment changes during optimization; does this mean something?
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|
2
|
2117
|
June 24, 2021
|
|
EFP print out during excited state calculations
|
|
0
|
1126
|
June 23, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
|
|
3
|
2017
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
|
6
|
1913
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
|
|
4
|
995
|
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)
|
|
12
|
2309
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
|
|
1
|
2561
|
June 15, 2021
|
|
2021 Michael Wormit Award Webinar by Marta Lopez Vidal: Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy
|
|
0
|
1181
|
May 26, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
1948
|
June 2, 2021
|
|
How to compute Franck-Condon factors
|
|
5
|
3627
|
June 2, 2021
|
|
Webinar 42 by István Ladjánszki: GPU Computing with Q-Chem and BrianQC
|
|
1
|
1438
|
May 26, 2021
|