|
FNO Approach for the Non Hartree-Fock Orbital
|
|
2
|
761
|
October 17, 2021
|
|
Cartesian Hessian on HESS file Incompatible with Current System
|
|
7
|
1023
|
October 15, 2021
|
|
Ways to deal with non convergence in optimizing the structure and get the maximum optimization cycle
|
|
2
|
1622
|
October 15, 2021
|
|
FSSH Hopping probability between states
|
|
5
|
895
|
October 13, 2021
|
|
Issues when printing cube files
|
|
2
|
938
|
October 11, 2021
|
|
Webinar 58 by Tim Neudecker: Geometry optimizations and AIMD simulations of molecules under pressure
|
|
3
|
1322
|
October 13, 2021
|
|
TDDFT cis energy converg not met
|
|
11
|
1756
|
October 4, 2021
|
|
QM/MM Input Builder
|
|
4
|
1277
|
September 29, 2021
|
|
Search function?
|
|
4
|
908
|
September 26, 2021
|
|
Fine and ultrafine grid
|
|
1
|
1104
|
September 24, 2021
|
|
Fchk format options
|
|
3
|
1971
|
September 24, 2021
|
|
Regarding Maximum Overlap Method (MOM)
|
|
1
|
797
|
September 17, 2021
|
|
Strange excitation energies from ADC(3)
|
|
0
|
766
|
September 13, 2021
|
|
Parallel execution of ADC(3)
|
|
2
|
884
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
|
|
2
|
822
|
September 9, 2021
|
|
Segmetation fault error with state_analysis
|
|
3
|
1539
|
September 9, 2021
|
|
Help with CDFT-CI
|
|
4
|
1087
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
|
|
2
|
1411
|
September 7, 2021
|
|
Optimization of Palladium complex using CPCM model
|
|
2
|
919
|
September 6, 2021
|
|
Special Webinar Event: Teaching with Q-Chem
|
|
2
|
1210
|
September 5, 2021
|
|
Webinar 51 by John Herbert: Implicit Solvation Models in Q-Chem, for Ground and Excited States
|
|
7
|
2014
|
August 21, 2021
|
|
Imaginary frequency in CPCM solvent
|
|
19
|
2137
|
August 16, 2021
|
|
Geometry optimisation with constraints
|
|
7
|
2711
|
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
|
|
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
|
630
|
July 26, 2021
|
|
PES scan with spin change
|
|
2
|
1307
|
July 19, 2021
|
|
Running an interrupted job
|
|
2
|
756
|
July 17, 2021
|