|
Calculating electronic preparation energy using ALMO-EDA
|
|
2
|
699
|
September 9, 2021
|
|
Segmetation fault error with state_analysis
|
|
3
|
1404
|
September 9, 2021
|
|
Help with CDFT-CI
|
|
4
|
915
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
|
|
2
|
1155
|
September 7, 2021
|
|
Optimization of Palladium complex using CPCM model
|
|
2
|
730
|
September 6, 2021
|
|
Special Webinar Event: Teaching with Q-Chem
|
|
2
|
920
|
September 5, 2021
|
|
Webinar 51 by John Herbert: Implicit Solvation Models in Q-Chem, for Ground and Excited States
|
|
7
|
1695
|
August 21, 2021
|
|
Imaginary frequency in CPCM solvent
|
|
19
|
1731
|
August 16, 2021
|
|
Geometry optimisation with constraints
|
|
7
|
2035
|
August 13, 2021
|
|
QCT MD example calculations fail
|
|
2
|
965
|
August 13, 2021
|
|
M1 transition moments
|
|
4
|
824
|
August 13, 2021
|
|
Adding multipole field in calculations with PCM solvents
|
|
1
|
535
|
July 28, 2021
|
|
Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
|
|
4
|
655
|
July 28, 2021
|
|
IQmol Hydrogen Visibility
|
|
2
|
509
|
July 26, 2021
|
|
PES scan with spin change
|
|
2
|
1054
|
July 19, 2021
|
|
Running an interrupted job
|
|
2
|
641
|
July 17, 2021
|
|
Addition of an electric field without point charges
|
|
1
|
1209
|
July 17, 2021
|
|
Webinar 54 by WanZhen Liang: Computationally Efficent Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra
|
|
0
|
704
|
July 7, 2021
|
|
Printing grid information for DFT jobs
|
|
4
|
987
|
July 8, 2021
|
|
FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
|
|
5
|
1051
|
July 7, 2021
|
|
Allocating memory in Windows
|
|
4
|
831
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
|
|
4
|
733
|
July 6, 2021
|
|
Print symmetry labels for MOs
|
|
5
|
759
|
June 30, 2021
|
|
Webinar 53 by Selim Sami: Q-Force: Automated parametrization of QM-based force fields using Q-Chem
|
|
0
|
943
|
June 10, 2021
|
|
EFP-PCM hugely overestimating excitation energies
|
|
3
|
703
|
June 29, 2021
|
|
Negative frequency
|
|
13
|
3105
|
June 26, 2021
|
|
Default PCM during a TDDFT/PCM calcualtion
|
|
6
|
866
|
June 25, 2021
|
|
ADC(2) calculation does not run with auxiliary basis
|
|
10
|
1624
|
June 25, 2021
|
|
Can MEM_STATIC be set to more than 2 GB?
|
|
7
|
1506
|
June 25, 2021
|
|
TD-DFT: Ordering of excited states
|
|
1
|
651
|
June 24, 2021
|