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The external force is not applied successfully in geometry optimation
|
|
4
|
645
|
October 27, 2021
|
|
PCM Dummy Cavities
|
|
14
|
1438
|
October 24, 2021
|
|
Q-Chem on M1 processors
|
|
13
|
1425
|
October 21, 2021
|
|
EDA fatal error in some path
|
|
6
|
1588
|
October 18, 2021
|
|
General questions regarding EOM-CCSD calculations
|
|
2
|
791
|
October 18, 2021
|
|
FNO Approach for the Non Hartree-Fock Orbital
|
|
2
|
614
|
October 17, 2021
|
|
Cartesian Hessian on HESS file Incompatible with Current System
|
|
7
|
835
|
October 15, 2021
|
|
Ways to deal with non convergence in optimizing the structure and get the maximum optimization cycle
|
|
2
|
1098
|
October 15, 2021
|
|
FSSH Hopping probability between states
|
|
5
|
701
|
October 13, 2021
|
|
Issues when printing cube files
|
|
2
|
619
|
October 11, 2021
|
|
Webinar 58 by Tim Neudecker: Geometry optimizations and AIMD simulations of molecules under pressure
|
|
3
|
833
|
October 13, 2021
|
|
TDDFT cis energy converg not met
|
|
11
|
1412
|
October 4, 2021
|
|
QM/MM Input Builder
|
|
4
|
940
|
September 29, 2021
|
|
Search function?
|
|
4
|
617
|
September 26, 2021
|
|
Fine and ultrafine grid
|
|
1
|
814
|
September 24, 2021
|
|
Fchk format options
|
|
3
|
1642
|
September 24, 2021
|
|
Regarding Maximum Overlap Method (MOM)
|
|
1
|
616
|
September 17, 2021
|
|
Strange excitation energies from ADC(3)
|
|
0
|
577
|
September 13, 2021
|
|
Parallel execution of ADC(3)
|
|
2
|
742
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
|
|
2
|
679
|
September 9, 2021
|
|
Segmetation fault error with state_analysis
|
|
3
|
1364
|
September 9, 2021
|
|
Help with CDFT-CI
|
|
4
|
852
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
|
|
2
|
1075
|
September 7, 2021
|
|
Optimization of Palladium complex using CPCM model
|
|
2
|
689
|
September 6, 2021
|
|
Special Webinar Event: Teaching with Q-Chem
|
|
2
|
843
|
September 5, 2021
|
|
Webinar 51 by John Herbert: Implicit Solvation Models in Q-Chem, for Ground and Excited States
|
|
7
|
1593
|
August 21, 2021
|
|
Imaginary frequency in CPCM solvent
|
|
19
|
1632
|
August 16, 2021
|
|
Geometry optimisation with constraints
|
|
7
|
1620
|
August 13, 2021
|
|
QCT MD example calculations fail
|
|
2
|
923
|
August 13, 2021
|
|
M1 transition moments
|
|
4
|
763
|
August 13, 2021
|