|
EFP-PCM hugely overestimating excitation energies
|
|
3
|
1005
|
June 29, 2021
|
|
Negative frequency
|
|
13
|
4816
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
|
|
6
|
1299
|
June 25, 2021
|
|
ADC(2) calculation does not run with auxiliary basis
|
|
10
|
2515
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
|
|
7
|
2882
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
|
|
1
|
972
|
June 24, 2021
|
|
Orientation of transition dipole moment changes during optimization; does this mean something?
|
|
2
|
2037
|
June 24, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
|
|
3
|
2000
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
|
6
|
1893
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
|
|
4
|
986
|
June 17, 2021
|
|
Q: Appropriate method for spin population
|
|
4
|
1852
|
May 22, 2021
|
|
Effective Fragment Potential Method
|
|
1
|
1207
|
May 18, 2021
|
|
IQMOL Question: Is it possible to plot Frontier Density Surface?
|
|
2
|
984
|
May 17, 2021
|
|
Minimum-energy crossing point between the S0 and S1
|
|
4
|
1479
|
May 13, 2021
|
|
Units of derivative coupling (non-adiabatic coupling) in output
|
|
5
|
3543
|
May 11, 2021
|
|
Dummy atoms and constrained geometry optimization
|
|
10
|
3079
|
May 9, 2021
|
|
TDDFT- frequency calculation
|
|
5
|
2264
|
May 3, 2021
|
|
CIS(D) calculation memory problem
|
|
3
|
1841
|
May 3, 2021
|
|
Want to know about the OD(T) method
|
|
7
|
1140
|
April 24, 2021
|
|
QCHEM and CHARMM QM/MM
|
|
4
|
1193
|
April 22, 2021
|
|
Unanswered iQmol / Q-Chem question on Matter Modeling Stack Exchange
|
|
3
|
1135
|
April 22, 2021
|
|
Insufficient temporary storage in EvlDn0
|
|
4
|
1076
|
April 16, 2021
|
|
Problem with optimal tuning for range separated functional
|
|
2
|
983
|
April 16, 2021
|
|
Platinum complex optimization problem
|
|
12
|
1372
|
April 12, 2021
|
|
Double precision for C-DFTCI results
|
|
1
|
801
|
April 8, 2021
|
|
Questions about AIMD calculations
|
|
2
|
837
|
April 7, 2021
|
|
QM/MM with point charge equal to zero problem
|
|
2
|
807
|
March 29, 2021
|
|
Spin-orbit and memory
|
|
4
|
2637
|
March 21, 2021
|
|
C-DFT-CI including localized excited state
|
|
8
|
1641
|
March 19, 2021
|
|
QM/MM optimizations with constraints and L-BFGS algorithm
|
|
1
|
968
|
March 19, 2021
|