|
FSSH Hopping probability between states
|
|
5
|
1289
|
October 13, 2021
|
|
Issues when printing cube files
|
|
2
|
1343
|
October 11, 2021
|
|
Webinar 58 by Tim Neudecker: Geometry optimizations and AIMD simulations of molecules under pressure
|
|
3
|
1899
|
October 13, 2021
|
|
TDDFT cis energy converg not met
|
|
11
|
2604
|
October 4, 2021
|
|
QM/MM Input Builder
|
|
4
|
1733
|
September 29, 2021
|
|
Search function?
|
|
4
|
1197
|
September 26, 2021
|
|
Fine and ultrafine grid
|
|
1
|
1534
|
September 24, 2021
|
|
Fchk format options
|
|
3
|
3769
|
September 24, 2021
|
|
Regarding Maximum Overlap Method (MOM)
|
|
1
|
1090
|
September 17, 2021
|
|
Strange excitation energies from ADC(3)
|
|
0
|
1063
|
September 13, 2021
|
|
Parallel execution of ADC(3)
|
|
2
|
1146
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
|
|
2
|
1072
|
September 9, 2021
|
|
Segmetation fault error with state_analysis
|
|
3
|
1846
|
September 9, 2021
|
|
Help with CDFT-CI
|
|
4
|
1485
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
|
|
2
|
1965
|
September 7, 2021
|
|
Optimization of Palladium complex using CPCM model
|
|
2
|
1307
|
September 6, 2021
|
|
Special Webinar Event: Teaching with Q-Chem
|
|
2
|
1529
|
September 5, 2021
|
|
Webinar 51 by John Herbert: Implicit Solvation Models in Q-Chem, for Ground and Excited States
|
|
7
|
2697
|
August 21, 2021
|
|
Imaginary frequency in CPCM solvent
|
|
19
|
3356
|
August 16, 2021
|
|
Geometry optimisation with constraints
|
|
7
|
3730
|
August 13, 2021
|
|
QCT MD example calculations fail
|
|
2
|
1378
|
August 13, 2021
|
|
M1 transition moments
|
|
4
|
2551
|
August 13, 2021
|
|
Adding multipole field in calculations with PCM solvents
|
|
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
|
|
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
|
|
0
|
1239
|
July 7, 2021
|
|
Printing grid information for DFT jobs
|
|
4
|
1621
|
July 8, 2021
|