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FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
|
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5
|
1592
|
July 7, 2021
|
|
Allocating memory in Windows
|
|
4
|
1429
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
|
|
4
|
1135
|
July 6, 2021
|
|
Print symmetry labels for MOs
|
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5
|
1374
|
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
|
1621
|
June 10, 2021
|
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EFP-PCM hugely overestimating excitation energies
|
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3
|
1144
|
June 29, 2021
|
|
Negative frequency
|
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13
|
5306
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
|
|
6
|
1493
|
June 25, 2021
|
|
ADC(2) calculation does not run with auxiliary basis
|
|
10
|
2780
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
|
|
7
|
3534
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
|
|
1
|
1096
|
June 24, 2021
|
|
Orientation of transition dipole moment changes during optimization; does this mean something?
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|
2
|
2481
|
June 24, 2021
|
|
EFP print out during excited state calculations
|
|
0
|
1259
|
June 23, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
|
|
3
|
2217
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
|
6
|
2200
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
|
|
4
|
1172
|
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
|
2733
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
|
|
1
|
2755
|
June 15, 2021
|
|
2021 Michael Wormit Award Webinar by Marta Lopez Vidal: Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy
|
|
0
|
1326
|
May 26, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
2245
|
June 2, 2021
|
|
How to compute Franck-Condon factors
|
|
5
|
4049
|
June 2, 2021
|
|
Webinar 42 by István Ladjánszki: GPU Computing with Q-Chem and BrianQC
|
|
1
|
1622
|
May 26, 2021
|
|
Webinar 44 by Maximilian Menger: PySurf - A Framework for Database Accelerated Direct Dynamics
|
|
0
|
1405
|
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
|
|
0
|
1522
|
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
|
1434
|
April 2, 2021
|
|
Webinar 50 by Evgeny Epifanovsky : What's New in Q-Chem 5.4
|
|
0
|
1453
|
May 6, 2021
|
|
Q: Appropriate method for spin population
|
|
4
|
2135
|
May 22, 2021
|
|
Effective Fragment Potential Method
|
|
1
|
1406
|
May 18, 2021
|
|
IQMOL Question: Is it possible to plot Frontier Density Surface?
|
|
2
|
1143
|
May 17, 2021
|
|
Minimum-energy crossing point between the S0 and S1
|
|
4
|
1664
|
May 13, 2021
|