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Orientation of transition dipole moment changes during optimization; does this mean something?
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2
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2489
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June 24, 2021
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Several problems for using IQmol with HPC (Slurm)
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3
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2218
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June 22, 2021
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The oxygen dissociation curve calculated by wB97M-V is not smooth
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6
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2202
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June 21, 2021
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Reconstructing the relativistic splitting through TD-DFT calculations
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4
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1173
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June 17, 2021
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Q: Appropriate method for spin population
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4
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2137
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May 22, 2021
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Effective Fragment Potential Method
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1
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1407
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May 18, 2021
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IQMOL Question: Is it possible to plot Frontier Density Surface?
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2
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1144
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May 17, 2021
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Minimum-energy crossing point between the S0 and S1
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4
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1667
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May 13, 2021
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Units of derivative coupling (non-adiabatic coupling) in output
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5
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4199
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May 11, 2021
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Dummy atoms and constrained geometry optimization
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10
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3658
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May 9, 2021
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TDDFT- frequency calculation
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5
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2477
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May 3, 2021
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CIS(D) calculation memory problem
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3
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2057
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May 3, 2021
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Want to know about the OD(T) method
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7
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1332
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April 24, 2021
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QCHEM and CHARMM QM/MM
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4
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1393
|
April 22, 2021
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Unanswered iQmol / Q-Chem question on Matter Modeling Stack Exchange
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3
|
1313
|
April 22, 2021
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Insufficient temporary storage in EvlDn0
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4
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1208
|
April 16, 2021
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Problem with optimal tuning for range separated functional
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2
|
1098
|
April 16, 2021
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Platinum complex optimization problem
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12
|
1629
|
April 12, 2021
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Double precision for C-DFTCI results
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1
|
916
|
April 8, 2021
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Questions about AIMD calculations
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2
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951
|
April 7, 2021
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QM/MM with point charge equal to zero problem
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2
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942
|
March 29, 2021
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Spin-orbit and memory
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4
|
2899
|
March 21, 2021
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C-DFT-CI including localized excited state
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8
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1892
|
March 19, 2021
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QM/MM optimizations with constraints and L-BFGS algorithm
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1
|
1062
|
March 19, 2021
|
|
EOM-EA Frequency Analysis Stalling
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|
4
|
1310
|
March 18, 2021
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Memory Problems with ADC2 calculations
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|
4
|
2690
|
March 17, 2021
|
|
Solvatochromism and Non-Eq PCM with TDDFT
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|
1
|
1402
|
March 17, 2021
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|
Spin densities from adaptive sampling SCF calculations
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5
|
1297
|
March 12, 2021
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|
Imaginary frequency
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5
|
4979
|
March 11, 2021
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EOM-CCSD problem with symmetry
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|
3
|
1475
|
March 6, 2021
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