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Cartesian Hessian on HESS file Incompatible with Current System
|
|
7
|
1154
|
October 15, 2021
|
|
Ways to deal with non convergence in optimizing the structure and get the maximum optimization cycle
|
|
2
|
1821
|
October 15, 2021
|
|
FSSH Hopping probability between states
|
|
5
|
983
|
October 13, 2021
|
|
Issues when printing cube files
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|
2
|
1035
|
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
|
1418
|
October 13, 2021
|
|
TDDFT cis energy converg not met
|
|
11
|
2088
|
October 4, 2021
|
|
QM/MM Input Builder
|
|
4
|
1393
|
September 29, 2021
|
|
Search function?
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4
|
967
|
September 26, 2021
|
|
Fine and ultrafine grid
|
|
1
|
1227
|
September 24, 2021
|
|
Fchk format options
|
|
3
|
2192
|
September 24, 2021
|
|
Regarding Maximum Overlap Method (MOM)
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|
1
|
872
|
September 17, 2021
|
|
Strange excitation energies from ADC(3)
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|
0
|
848
|
September 13, 2021
|
|
Parallel execution of ADC(3)
|
|
2
|
939
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
|
|
2
|
883
|
September 9, 2021
|
|
Segmetation fault error with state_analysis
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|
3
|
1611
|
September 9, 2021
|
|
Help with CDFT-CI
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|
4
|
1195
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
|
|
2
|
1522
|
September 7, 2021
|
|
Optimization of Palladium complex using CPCM model
|
|
2
|
1034
|
September 6, 2021
|
|
Special Webinar Event: Teaching with Q-Chem
|
|
2
|
1275
|
September 5, 2021
|
|
Webinar 51 by John Herbert: Implicit Solvation Models in Q-Chem, for Ground and Excited States
|
|
7
|
2160
|
August 21, 2021
|
|
Imaginary frequency in CPCM solvent
|
|
19
|
2575
|
August 16, 2021
|
|
Geometry optimisation with constraints
|
|
7
|
2940
|
August 13, 2021
|
|
QCT MD example calculations fail
|
|
2
|
1170
|
August 13, 2021
|
|
M1 transition moments
|
|
4
|
1215
|
August 13, 2021
|
|
Adding multipole field in calculations with PCM solvents
|
|
1
|
735
|
July 28, 2021
|
|
Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
|
|
4
|
830
|
July 28, 2021
|
|
IQmol Hydrogen Visibility
|
|
2
|
705
|
July 26, 2021
|
|
PES scan with spin change
|
|
2
|
1499
|
July 19, 2021
|
|
Running an interrupted job
|
|
2
|
808
|
July 17, 2021
|
|
Addition of an electric field without point charges
|
|
1
|
1554
|
July 17, 2021
|