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Orientation of transition dipole moment changes during optimization; does this mean something?
|
|
2
|
1152
|
June 24, 2021
|
|
Several problems for using IQmol with HPC (Slurm)
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|
3
|
1159
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
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6
|
878
|
June 21, 2021
|
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Reconstructing the relativistic splitting through TD-DFT calculations
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4
|
432
|
June 17, 2021
|
|
Transition (dipole) moment
|
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3
|
2402
|
June 12, 2021
|
|
Q: Appropriate method for spin population
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4
|
853
|
May 22, 2021
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|
Effective Fragment Potential Method
|
|
1
|
618
|
May 18, 2021
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|
IQMOL Question: Is it possible to plot Frontier Density Surface?
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2
|
474
|
May 17, 2021
|
|
Minimum-energy crossing point between the S0 and S1
|
|
4
|
797
|
May 13, 2021
|
|
Units of derivative coupling (non-adiabatic coupling) in output
|
|
5
|
1669
|
May 11, 2021
|
|
Dummy atoms and constrained geometry optimization
|
|
10
|
1217
|
May 9, 2021
|
|
TDDFT- frequency calculation
|
|
5
|
1262
|
May 3, 2021
|
|
CIS(D) calculation memory problem
|
|
3
|
989
|
May 3, 2021
|
|
Want to know about the OD(T) method
|
|
7
|
665
|
April 24, 2021
|
|
QCHEM and CHARMM QM/MM
|
|
4
|
527
|
April 22, 2021
|
|
Unanswered iQmol / Q-Chem question on Matter Modeling Stack Exchange
|
|
3
|
611
|
April 22, 2021
|
|
Insufficient temporary storage in EvlDn0
|
|
4
|
590
|
April 16, 2021
|
|
Problem with optimal tuning for range separated functional
|
|
2
|
543
|
April 16, 2021
|
|
Platinum complex optimization problem
|
|
12
|
659
|
April 12, 2021
|
|
Double precision for C-DFTCI results
|
|
1
|
476
|
April 8, 2021
|
|
Questions about AIMD calculations
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|
2
|
446
|
April 7, 2021
|
|
QM/MM with point charge equal to zero problem
|
|
2
|
436
|
March 29, 2021
|
|
Spin-orbit and memory
|
|
4
|
1532
|
March 21, 2021
|
|
C-DFT-CI including localized excited state
|
|
8
|
955
|
March 19, 2021
|
|
QM/MM optimizations with constraints and L-BFGS algorithm
|
|
1
|
589
|
March 19, 2021
|
|
EOM-EA Frequency Analysis Stalling
|
|
4
|
708
|
March 18, 2021
|
|
Memory Problems with ADC2 calculations
|
|
4
|
1584
|
March 17, 2021
|
|
Solvatochromism and Non-Eq PCM with TDDFT
|
|
1
|
677
|
March 17, 2021
|
|
Spin densities from adaptive sampling SCF calculations
|
|
5
|
620
|
March 12, 2021
|
|
Imaginary frequency
|
|
5
|
1973
|
March 11, 2021
|