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Orientation of transition dipole moment changes during optimization; does this mean something?
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|
2
|
1330
|
June 24, 2021
|
|
EFP print out during excited state calculations
|
|
0
|
718
|
June 23, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
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|
3
|
1452
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
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6
|
1146
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
|
|
4
|
598
|
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
|
1397
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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|
1
|
1956
|
June 15, 2021
|
|
Transition (dipole) moment
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|
3
|
3220
|
June 12, 2021
|
|
2021 Michael Wormit Award Webinar by Marta Lopez Vidal: Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy
|
|
0
|
744
|
May 26, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
1202
|
June 2, 2021
|
|
How to compute Franck-Condon factors
|
|
5
|
2374
|
June 2, 2021
|
|
Webinar 42 by István Ladjánszki: GPU Computing with Q-Chem and BrianQC
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|
1
|
959
|
May 26, 2021
|
|
Webinar 44 by Maximilian Menger: PySurf - A Framework for Database Accelerated Direct Dynamics
|
|
0
|
812
|
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
|
849
|
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
|
773
|
April 2, 2021
|
|
Webinar 50 by Evgeny Epifanovsky : What's New in Q-Chem 5.4
|
|
0
|
808
|
May 6, 2021
|
|
Q: Appropriate method for spin population
|
|
4
|
1209
|
May 22, 2021
|
|
Effective Fragment Potential Method
|
|
1
|
795
|
May 18, 2021
|
|
IQMOL Question: Is it possible to plot Frontier Density Surface?
|
|
2
|
629
|
May 17, 2021
|
|
Minimum-energy crossing point between the S0 and S1
|
|
4
|
996
|
May 13, 2021
|
|
Units of derivative coupling (non-adiabatic coupling) in output
|
|
5
|
2292
|
May 11, 2021
|
|
Dummy atoms and constrained geometry optimization
|
|
10
|
1578
|
May 9, 2021
|
|
TDDFT- frequency calculation
|
|
5
|
1561
|
May 3, 2021
|
|
CIS(D) calculation memory problem
|
|
3
|
1330
|
May 3, 2021
|
|
Want to know about the OD(T) method
|
|
7
|
822
|
April 24, 2021
|
|
QCHEM and CHARMM QM/MM
|
|
4
|
755
|
April 22, 2021
|
|
Unanswered iQmol / Q-Chem question on Matter Modeling Stack Exchange
|
|
3
|
811
|
April 22, 2021
|
|
Insufficient temporary storage in EvlDn0
|
|
4
|
784
|
April 16, 2021
|
|
Problem with optimal tuning for range separated functional
|
|
2
|
673
|
April 16, 2021
|
|
Platinum complex optimization problem
|
|
12
|
851
|
April 12, 2021
|