|
Negative frequency
|
|
13
|
5152
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
|
|
6
|
1421
|
June 25, 2021
|
|
ADC(2) calculation does not run with auxiliary basis
|
|
10
|
2676
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
|
|
7
|
3434
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
|
|
1
|
1050
|
June 24, 2021
|
|
Orientation of transition dipole moment changes during optimization; does this mean something?
|
|
2
|
2396
|
June 24, 2021
|
|
EFP print out during excited state calculations
|
|
0
|
1209
|
June 23, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
|
|
3
|
2146
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
|
6
|
2080
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
|
|
4
|
1099
|
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
|
2569
|
June 17, 2021
|
|
Studying Molecules under External Pressure with the DISTORT module of Q-Chem
|
|
1
|
2687
|
June 15, 2021
|
|
2021 Michael Wormit Award Webinar by Marta Lopez Vidal: Development and Applications of Coupled-Cluster Methods for X-Ray Spectroscopy
|
|
0
|
1274
|
May 26, 2021
|
|
How to compute photoionization cross sections
|
|
4
|
2134
|
June 2, 2021
|
|
How to compute Franck-Condon factors
|
|
5
|
3895
|
June 2, 2021
|
|
Webinar 42 by István Ladjánszki: GPU Computing with Q-Chem and BrianQC
|
|
1
|
1559
|
May 26, 2021
|
|
Webinar 44 by Maximilian Menger: PySurf - A Framework for Database Accelerated Direct Dynamics
|
|
0
|
1353
|
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
|
1466
|
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
|
1376
|
April 2, 2021
|
|
Webinar 50 by Evgeny Epifanovsky : What's New in Q-Chem 5.4
|
|
0
|
1401
|
May 6, 2021
|
|
Q: Appropriate method for spin population
|
|
4
|
2019
|
May 22, 2021
|
|
Effective Fragment Potential Method
|
|
1
|
1340
|
May 18, 2021
|
|
IQMOL Question: Is it possible to plot Frontier Density Surface?
|
|
2
|
1083
|
May 17, 2021
|
|
Minimum-energy crossing point between the S0 and S1
|
|
4
|
1595
|
May 13, 2021
|
|
Units of derivative coupling (non-adiabatic coupling) in output
|
|
5
|
4076
|
May 11, 2021
|
|
Dummy atoms and constrained geometry optimization
|
|
10
|
3493
|
May 9, 2021
|
|
TDDFT- frequency calculation
|
|
5
|
2396
|
May 3, 2021
|
|
CIS(D) calculation memory problem
|
|
3
|
1970
|
May 3, 2021
|
|
Want to know about the OD(T) method
|
|
7
|
1272
|
April 24, 2021
|
|
QCHEM and CHARMM QM/MM
|
|
4
|
1337
|
April 22, 2021
|