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FNO Approach for the Non Hartree-Fock Orbital
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2
|
761
|
October 17, 2021
|
|
Cartesian Hessian on HESS file Incompatible with Current System
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7
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1023
|
October 15, 2021
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|
Ways to deal with non convergence in optimizing the structure and get the maximum optimization cycle
|
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2
|
1623
|
October 15, 2021
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FSSH Hopping probability between states
|
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5
|
895
|
October 13, 2021
|
|
Issues when printing cube files
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2
|
939
|
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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1322
|
October 13, 2021
|
|
TDDFT cis energy converg not met
|
|
11
|
1756
|
October 4, 2021
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QM/MM Input Builder
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4
|
1278
|
September 29, 2021
|
|
Search function?
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4
|
908
|
September 26, 2021
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|
Fine and ultrafine grid
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1
|
1104
|
September 24, 2021
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|
Fchk format options
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3
|
1972
|
September 24, 2021
|
|
Regarding Maximum Overlap Method (MOM)
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|
1
|
797
|
September 17, 2021
|
|
Strange excitation energies from ADC(3)
|
|
0
|
766
|
September 13, 2021
|
|
Parallel execution of ADC(3)
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|
2
|
884
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
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2
|
823
|
September 9, 2021
|
|
Segmetation fault error with state_analysis
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3
|
1539
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September 9, 2021
|
|
Help with CDFT-CI
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4
|
1087
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
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2
|
1411
|
September 7, 2021
|
|
Optimization of Palladium complex using CPCM model
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2
|
919
|
September 6, 2021
|
|
Special Webinar Event: Teaching with Q-Chem
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2
|
1210
|
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
|
2014
|
August 21, 2021
|
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Imaginary frequency in CPCM solvent
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|
19
|
2138
|
August 16, 2021
|
|
Geometry optimisation with constraints
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|
7
|
2712
|
August 13, 2021
|
|
QCT MD example calculations fail
|
|
2
|
1098
|
August 13, 2021
|
|
M1 transition moments
|
|
4
|
1048
|
August 13, 2021
|
|
Adding multipole field in calculations with PCM solvents
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|
1
|
649
|
July 28, 2021
|
|
Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
|
|
4
|
784
|
July 28, 2021
|
|
IQmol Hydrogen Visibility
|
|
2
|
631
|
July 26, 2021
|
|
PES scan with spin change
|
|
2
|
1308
|
July 19, 2021
|
|
Running an interrupted job
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|
2
|
756
|
July 17, 2021
|