|
Allocating memory in Windows
|
|
4
|
993
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
|
|
4
|
839
|
July 6, 2021
|
|
Print symmetry labels for MOs
|
|
5
|
918
|
June 30, 2021
|
|
EFP-PCM hugely overestimating excitation energies
|
|
3
|
848
|
June 29, 2021
|
|
Negative frequency
|
|
13
|
3956
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
|
|
6
|
1083
|
June 25, 2021
|
|
ADC(2) calculation does not run with auxiliary basis
|
|
10
|
1922
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
|
|
7
|
2225
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
|
|
1
|
793
|
June 24, 2021
|
|
Orientation of transition dipole moment changes during optimization; does this mean something?
|
|
2
|
1619
|
June 24, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
|
|
3
|
1721
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
|
6
|
1507
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
|
|
4
|
766
|
June 17, 2021
|
|
Q: Appropriate method for spin population
|
|
4
|
1475
|
May 22, 2021
|
|
Effective Fragment Potential Method
|
|
1
|
976
|
May 18, 2021
|
|
IQMOL Question: Is it possible to plot Frontier Density Surface?
|
|
2
|
800
|
May 17, 2021
|
|
Minimum-energy crossing point between the S0 and S1
|
|
4
|
1223
|
May 13, 2021
|
|
Units of derivative coupling (non-adiabatic coupling) in output
|
|
5
|
2768
|
May 11, 2021
|
|
Dummy atoms and constrained geometry optimization
|
|
10
|
2095
|
May 9, 2021
|
|
TDDFT- frequency calculation
|
|
5
|
1866
|
May 3, 2021
|
|
CIS(D) calculation memory problem
|
|
3
|
1565
|
May 3, 2021
|
|
Want to know about the OD(T) method
|
|
7
|
949
|
April 24, 2021
|
|
QCHEM and CHARMM QM/MM
|
|
4
|
949
|
April 22, 2021
|
|
Unanswered iQmol / Q-Chem question on Matter Modeling Stack Exchange
|
|
3
|
975
|
April 22, 2021
|
|
Insufficient temporary storage in EvlDn0
|
|
4
|
912
|
April 16, 2021
|
|
Problem with optimal tuning for range separated functional
|
|
2
|
802
|
April 16, 2021
|
|
Platinum complex optimization problem
|
|
12
|
995
|
April 12, 2021
|
|
Double precision for C-DFTCI results
|
|
1
|
690
|
April 8, 2021
|
|
Questions about AIMD calculations
|
|
2
|
715
|
April 7, 2021
|
|
QM/MM with point charge equal to zero problem
|
|
2
|
654
|
March 29, 2021
|