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Several problems for using IQmol with HPC (Slurm)
|
|
3
|
1615
|
June 22, 2021
|
|
The oxygen dissociation curve calculated by wB97M-V is not smooth
|
|
6
|
1338
|
June 21, 2021
|
|
Reconstructing the relativistic splitting through TD-DFT calculations
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|
4
|
692
|
June 17, 2021
|
|
Q: Appropriate method for spin population
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4
|
1355
|
May 22, 2021
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|
Effective Fragment Potential Method
|
|
1
|
878
|
May 18, 2021
|
|
IQMOL Question: Is it possible to plot Frontier Density Surface?
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|
2
|
700
|
May 17, 2021
|
|
Minimum-energy crossing point between the S0 and S1
|
|
4
|
1094
|
May 13, 2021
|
|
Units of derivative coupling (non-adiabatic coupling) in output
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|
5
|
2525
|
May 11, 2021
|
|
Dummy atoms and constrained geometry optimization
|
|
10
|
1817
|
May 9, 2021
|
|
TDDFT- frequency calculation
|
|
5
|
1725
|
May 3, 2021
|
|
CIS(D) calculation memory problem
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|
3
|
1447
|
May 3, 2021
|
|
Want to know about the OD(T) method
|
|
7
|
875
|
April 24, 2021
|
|
QCHEM and CHARMM QM/MM
|
|
4
|
845
|
April 22, 2021
|
|
Unanswered iQmol / Q-Chem question on Matter Modeling Stack Exchange
|
|
3
|
894
|
April 22, 2021
|
|
Insufficient temporary storage in EvlDn0
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|
4
|
835
|
April 16, 2021
|
|
Problem with optimal tuning for range separated functional
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|
2
|
720
|
April 16, 2021
|
|
Platinum complex optimization problem
|
|
12
|
921
|
April 12, 2021
|
|
Double precision for C-DFTCI results
|
|
1
|
639
|
April 8, 2021
|
|
Questions about AIMD calculations
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|
2
|
644
|
April 7, 2021
|
|
QM/MM with point charge equal to zero problem
|
|
2
|
605
|
March 29, 2021
|
|
Spin-orbit and memory
|
|
4
|
2038
|
March 21, 2021
|
|
C-DFT-CI including localized excited state
|
|
8
|
1267
|
March 19, 2021
|
|
QM/MM optimizations with constraints and L-BFGS algorithm
|
|
1
|
782
|
March 19, 2021
|
|
EOM-EA Frequency Analysis Stalling
|
|
4
|
879
|
March 18, 2021
|
|
Memory Problems with ADC2 calculations
|
|
4
|
2036
|
March 17, 2021
|
|
Solvatochromism and Non-Eq PCM with TDDFT
|
|
1
|
880
|
March 17, 2021
|
|
Spin densities from adaptive sampling SCF calculations
|
|
5
|
850
|
March 12, 2021
|
|
Imaginary frequency
|
|
5
|
2898
|
March 11, 2021
|
|
EOM-CCSD problem with symmetry
|
|
3
|
904
|
March 6, 2021
|
|
Calculating multiple hessians during geometry opt
|
|
5
|
941
|
March 5, 2021
|