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FSSH Hopping probability between states
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5
|
1290
|
October 13, 2021
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Issues when printing cube files
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2
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1344
|
October 11, 2021
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Webinar 58 by Tim Neudecker: Geometry optimizations and AIMD simulations of molecules under pressure
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3
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1899
|
October 13, 2021
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TDDFT cis energy converg not met
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11
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2604
|
October 4, 2021
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QM/MM Input Builder
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4
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1734
|
September 29, 2021
|
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Search function?
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4
|
1197
|
September 26, 2021
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Fine and ultrafine grid
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1
|
1534
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September 24, 2021
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Fchk format options
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3
|
3771
|
September 24, 2021
|
|
Regarding Maximum Overlap Method (MOM)
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1
|
1091
|
September 17, 2021
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Strange excitation energies from ADC(3)
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|
0
|
1063
|
September 13, 2021
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|
Parallel execution of ADC(3)
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2
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1146
|
September 13, 2021
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Calculating electronic preparation energy using ALMO-EDA
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2
|
1072
|
September 9, 2021
|
|
Segmetation fault error with state_analysis
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3
|
1846
|
September 9, 2021
|
|
Help with CDFT-CI
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4
|
1486
|
September 7, 2021
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|
EOM-CC-SF natural transition orbitals
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2
|
1965
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September 7, 2021
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|
Optimization of Palladium complex using CPCM model
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2
|
1307
|
September 6, 2021
|
|
Special Webinar Event: Teaching with Q-Chem
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2
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1529
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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
|
2697
|
August 21, 2021
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Imaginary frequency in CPCM solvent
|
|
19
|
3356
|
August 16, 2021
|
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Geometry optimisation with constraints
|
|
7
|
3731
|
August 13, 2021
|
|
QCT MD example calculations fail
|
|
2
|
1379
|
August 13, 2021
|
|
M1 transition moments
|
|
4
|
2551
|
August 13, 2021
|
|
Adding multipole field in calculations with PCM solvents
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|
1
|
957
|
July 28, 2021
|
|
Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
|
|
4
|
1094
|
July 28, 2021
|
|
IQmol Hydrogen Visibility
|
|
2
|
950
|
July 26, 2021
|
|
PES scan with spin change
|
|
2
|
1950
|
July 19, 2021
|
|
Running an interrupted job
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|
2
|
1001
|
July 17, 2021
|
|
Addition of an electric field without point charges
|
|
1
|
1905
|
July 17, 2021
|
|
Webinar 54 by WanZhen Liang: Computationally Efficent Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra
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|
0
|
1239
|
July 7, 2021
|
|
Printing grid information for DFT jobs
|
|
4
|
1621
|
July 8, 2021
|