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Help with CDFT-CI
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4
|
1000
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
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2
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1259
|
September 7, 2021
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|
Optimization of Palladium complex using CPCM model
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2
|
827
|
September 6, 2021
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Special Webinar Event: Teaching with Q-Chem
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2
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988
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September 5, 2021
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Webinar 51 by John Herbert: Implicit Solvation Models in Q-Chem, for Ground and Excited States
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7
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1783
|
August 21, 2021
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Imaginary frequency in CPCM solvent
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19
|
1920
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August 16, 2021
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Geometry optimisation with constraints
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7
|
2313
|
August 13, 2021
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QCT MD example calculations fail
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2
|
1032
|
August 13, 2021
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M1 transition moments
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4
|
925
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August 13, 2021
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Adding multipole field in calculations with PCM solvents
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1
|
586
|
July 28, 2021
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Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
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4
|
717
|
July 28, 2021
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|
IQmol Hydrogen Visibility
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2
|
563
|
July 26, 2021
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PES scan with spin change
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2
|
1136
|
July 19, 2021
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Running an interrupted job
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2
|
697
|
July 17, 2021
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|
Addition of an electric field without point charges
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1
|
1309
|
July 17, 2021
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|
Webinar 54 by WanZhen Liang: Computationally Efficent Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra
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0
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761
|
July 7, 2021
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Printing grid information for DFT jobs
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4
|
1105
|
July 8, 2021
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FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
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5
|
1124
|
July 7, 2021
|
|
Allocating memory in Windows
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4
|
901
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
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4
|
779
|
July 6, 2021
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Print symmetry labels for MOs
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5
|
834
|
June 30, 2021
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Webinar 53 by Selim Sami: Q-Force: Automated parametrization of QM-based force fields using Q-Chem
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0
|
1034
|
June 10, 2021
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EFP-PCM hugely overestimating excitation energies
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3
|
765
|
June 29, 2021
|
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Negative frequency
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13
|
3419
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
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|
6
|
972
|
June 25, 2021
|
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ADC(2) calculation does not run with auxiliary basis
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|
10
|
1786
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
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|
7
|
1733
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
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1
|
723
|
June 24, 2021
|
|
Orientation of transition dipole moment changes during optimization; does this mean something?
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|
2
|
1453
|
June 24, 2021
|
|
EFP print out during excited state calculations
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|
0
|
775
|
June 23, 2021
|