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Several problems for using IQmol with HPC (Slurm)
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3
|
1615
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
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6
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1338
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
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4
|
692
|
June 17, 2021
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|
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
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1501
|
June 17, 2021
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Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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1
|
2099
|
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
|
809
|
May 26, 2021
|
|
How to compute photoionization cross sections
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4
|
1332
|
June 2, 2021
|
|
How to compute Franck-Condon factors
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5
|
2581
|
June 2, 2021
|
|
Webinar 42 by István Ladjánszki: GPU Computing with Q-Chem and BrianQC
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1
|
1041
|
May 26, 2021
|
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Webinar 44 by Maximilian Menger: PySurf - A Framework for Database Accelerated Direct Dynamics
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0
|
879
|
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
|
926
|
November 23, 2020
|
|
Webinar 49 by Bushra Alam : Ab-Initio Frenkel Davydov Exciton Model: A tool to investigate collective excitations in the extended systems
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0
|
840
|
April 2, 2021
|
|
Webinar 50 by Evgeny Epifanovsky : What's New in Q-Chem 5.4
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0
|
887
|
May 6, 2021
|
|
Q: Appropriate method for spin population
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4
|
1355
|
May 22, 2021
|
|
Effective Fragment Potential Method
|
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1
|
878
|
May 18, 2021
|
|
IQMOL Question: Is it possible to plot Frontier Density Surface?
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2
|
699
|
May 17, 2021
|
|
Minimum-energy crossing point between the S0 and S1
|
|
4
|
1094
|
May 13, 2021
|
|
Units of derivative coupling (non-adiabatic coupling) in output
|
|
5
|
2524
|
May 11, 2021
|
|
Dummy atoms and constrained geometry optimization
|
|
10
|
1817
|
May 9, 2021
|
|
TDDFT- frequency calculation
|
|
5
|
1725
|
May 3, 2021
|
|
CIS(D) calculation memory problem
|
|
3
|
1447
|
May 3, 2021
|
|
Want to know about the OD(T) method
|
|
7
|
875
|
April 24, 2021
|
|
QCHEM and CHARMM QM/MM
|
|
4
|
844
|
April 22, 2021
|
|
Unanswered iQmol / Q-Chem question on Matter Modeling Stack Exchange
|
|
3
|
894
|
April 22, 2021
|
|
Insufficient temporary storage in EvlDn0
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|
4
|
835
|
April 16, 2021
|
|
Problem with optimal tuning for range separated functional
|
|
2
|
720
|
April 16, 2021
|
|
Platinum complex optimization problem
|
|
12
|
921
|
April 12, 2021
|
|
Double precision for C-DFTCI results
|
|
1
|
639
|
April 8, 2021
|
|
Questions about AIMD calculations
|
|
2
|
644
|
April 7, 2021
|
|
How to simulate L-edge XAS and XPS with EOM-CCSD
|
|
1
|
921
|
March 29, 2021
|