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Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
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|
5
|
2146
|
August 7, 2021
|
|
Adding multipole field in calculations with PCM solvents
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|
1
|
507
|
July 28, 2021
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Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
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4
|
621
|
July 28, 2021
|
|
IQmol Hydrogen Visibility
|
|
2
|
479
|
July 26, 2021
|
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PES scan with spin change
|
|
2
|
996
|
July 19, 2021
|
|
Running an interrupted job
|
|
2
|
614
|
July 17, 2021
|
|
Addition of an electric field without point charges
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|
1
|
1136
|
July 17, 2021
|
|
Webinar 54 by WanZhen Liang: Computationally Efficent Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra
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|
0
|
649
|
July 7, 2021
|
|
Printing grid information for DFT jobs
|
|
4
|
921
|
July 8, 2021
|
|
FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
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|
5
|
996
|
July 7, 2021
|
|
Allocating memory in Windows
|
|
4
|
784
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
|
|
4
|
707
|
July 6, 2021
|
|
Print symmetry labels for MOs
|
|
5
|
720
|
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
|
863
|
June 10, 2021
|
|
EFP-PCM hugely overestimating excitation energies
|
|
3
|
675
|
June 29, 2021
|
|
Negative frequency
|
|
13
|
2873
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
|
|
6
|
825
|
June 25, 2021
|
|
ADC(2) calculation does not run with auxiliary basis
|
|
10
|
1559
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
|
|
7
|
1339
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
|
|
1
|
608
|
June 24, 2021
|
|
Orientation of transition dipole moment changes during optimization; does this mean something?
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|
2
|
1266
|
June 24, 2021
|
|
EFP print out during excited state calculations
|
|
0
|
654
|
June 23, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
|
|
3
|
1353
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
|
6
|
1039
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
|
|
4
|
551
|
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
|
1312
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
|
|
1
|
1847
|
June 15, 2021
|
|
Transition (dipole) moment
|
|
3
|
3002
|
June 12, 2021
|
|
2021 Michael Wormit Award Webinar by Marta Lopez Vidal: Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy
|
|
0
|
671
|
May 26, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
1068
|
June 2, 2021
|