|
QCT MD example calculations fail
|
|
2
|
75
|
August 13, 2021
|
|
M1 transition moments
|
|
4
|
92
|
August 13, 2021
|
|
Adding multipole field in calculations with PCM solvents
|
|
1
|
44
|
July 28, 2021
|
|
Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
|
|
4
|
99
|
July 28, 2021
|
|
IQmol Hydrogen Visibility
|
|
2
|
69
|
July 26, 2021
|
|
PES scan with spin change
|
|
2
|
106
|
July 19, 2021
|
|
Running an interrupted job
|
|
2
|
120
|
July 17, 2021
|
|
Addition of an electric field without point charges
|
|
1
|
70
|
July 17, 2021
|
|
Printing grid information for DFT jobs
|
|
4
|
162
|
July 8, 2021
|
|
FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
|
|
5
|
84
|
July 7, 2021
|
|
Allocating memory in Windows
|
|
4
|
158
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
|
|
4
|
104
|
July 6, 2021
|
|
Print symmetry labels for MOs
|
|
5
|
107
|
June 30, 2021
|
|
EFP-PCM hugely overestimating excitation energies
|
|
3
|
115
|
June 29, 2021
|
|
Negative frequency
|
|
13
|
346
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
|
|
6
|
134
|
June 25, 2021
|
|
ADC(2) calculation does not run with auxiliary basis
|
|
10
|
209
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
|
|
7
|
188
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
|
|
1
|
100
|
June 24, 2021
|
|
Orientation of transition dipole moment changes during optimization; does this mean something?
|
|
2
|
322
|
June 24, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
|
|
3
|
203
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
|
6
|
103
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
|
|
4
|
98
|
June 17, 2021
|
|
Transition (dipole) moment
|
|
3
|
180
|
June 12, 2021
|
|
Triplet energy transfer
|
|
1
|
113
|
May 24, 2021
|
|
Q: Appropriate method for spin population
|
|
4
|
141
|
May 22, 2021
|
|
Effective Fragment Potential Method
|
|
1
|
117
|
May 18, 2021
|
|
IQMOL Question: Is it possible to plot Frontier Density Surface?
|
|
2
|
92
|
May 17, 2021
|
|
How to solve the crash problem of IRC calculation?
|
|
1
|
167
|
May 14, 2021
|
|
Minimum-energy crossing point between the S0 and S1
|
|
4
|
158
|
May 13, 2021
|
