|
IQmol Hydrogen Visibility
|
|
2
|
365
|
July 26, 2021
|
|
PES scan with spin change
|
|
2
|
805
|
July 19, 2021
|
|
Running an interrupted job
|
|
2
|
528
|
July 17, 2021
|
|
Addition of an electric field without point charges
|
|
1
|
970
|
July 17, 2021
|
|
Webinar 54 by WanZhen Liang: Computationally Efficent Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra
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|
0
|
547
|
July 7, 2021
|
|
Printing grid information for DFT jobs
|
|
4
|
826
|
July 8, 2021
|
|
FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
|
|
5
|
847
|
July 7, 2021
|
|
Allocating memory in Windows
|
|
4
|
612
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
|
|
4
|
626
|
July 6, 2021
|
|
Print symmetry labels for MOs
|
|
5
|
632
|
June 30, 2021
|
|
Webinar 53 by Selim Sami: Q-Force: Automated parametrization of QM-based force fields using Q-Chem
|
|
0
|
720
|
June 10, 2021
|
|
EFP-PCM hugely overestimating excitation energies
|
|
3
|
553
|
June 29, 2021
|
|
Negative frequency
|
|
13
|
2365
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
|
|
6
|
655
|
June 25, 2021
|
|
ADC(2) calculation does not run with auxiliary basis
|
|
10
|
1320
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
|
|
7
|
1033
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
|
|
1
|
517
|
June 24, 2021
|
|
Orientation of transition dipole moment changes during optimization; does this mean something?
|
|
2
|
1153
|
June 24, 2021
|
|
EFP print out during excited state calculations
|
|
0
|
483
|
June 23, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
|
|
3
|
1161
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
|
6
|
879
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
|
|
4
|
434
|
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
|
1137
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
|
|
1
|
1539
|
June 15, 2021
|
|
Transition (dipole) moment
|
|
3
|
2407
|
June 12, 2021
|
|
2021 Michael Wormit Award Webinar by Marta Lopez Vidal: Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy
|
|
0
|
569
|
May 26, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
849
|
June 2, 2021
|
|
How to compute Franck-Condon factors
|
|
5
|
1922
|
June 2, 2021
|
|
Webinar 42 by István Ladjánszki: GPU Computing with Q-Chem and BrianQC
|
|
1
|
729
|
May 26, 2021
|
|
Webinar 44 by Maximilian Menger: PySurf - A Framework for Database Accelerated Direct Dynamics
|
|
0
|
626
|
October 28, 2020
|