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Fine and ultrafine grid
|
|
1
|
1486
|
September 24, 2021
|
|
Fchk format options
|
|
3
|
3672
|
September 24, 2021
|
|
Regarding Maximum Overlap Method (MOM)
|
|
1
|
1046
|
September 17, 2021
|
|
Strange excitation energies from ADC(3)
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|
0
|
1026
|
September 13, 2021
|
|
Parallel execution of ADC(3)
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|
2
|
1091
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
|
|
2
|
1032
|
September 9, 2021
|
|
Segmetation fault error with state_analysis
|
|
3
|
1792
|
September 9, 2021
|
|
Help with CDFT-CI
|
|
4
|
1424
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
|
|
2
|
1872
|
September 7, 2021
|
|
Optimization of Palladium complex using CPCM model
|
|
2
|
1227
|
September 6, 2021
|
|
Special Webinar Event: Teaching with Q-Chem
|
|
2
|
1481
|
September 5, 2021
|
|
Webinar 51 by John Herbert: Implicit Solvation Models in Q-Chem, for Ground and Excited States
|
|
7
|
2576
|
August 21, 2021
|
|
Imaginary frequency in CPCM solvent
|
|
19
|
3187
|
August 16, 2021
|
|
Geometry optimisation with constraints
|
|
7
|
3607
|
August 13, 2021
|
|
QCT MD example calculations fail
|
|
2
|
1348
|
August 13, 2021
|
|
M1 transition moments
|
|
4
|
2455
|
August 13, 2021
|
|
Adding multipole field in calculations with PCM solvents
|
|
1
|
914
|
July 28, 2021
|
|
Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
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|
4
|
1037
|
July 28, 2021
|
|
IQmol Hydrogen Visibility
|
|
2
|
892
|
July 26, 2021
|
|
PES scan with spin change
|
|
2
|
1861
|
July 19, 2021
|
|
Running an interrupted job
|
|
2
|
965
|
July 17, 2021
|
|
Addition of an electric field without point charges
|
|
1
|
1836
|
July 17, 2021
|
|
Webinar 54 by WanZhen Liang: Computationally Efficent Approaches to Vibronic Electronic and Resonant Raman Scattering Spectra
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|
0
|
1191
|
July 7, 2021
|
|
Printing grid information for DFT jobs
|
|
4
|
1559
|
July 8, 2021
|
|
FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
|
|
5
|
1528
|
July 7, 2021
|
|
Allocating memory in Windows
|
|
4
|
1365
|
July 7, 2021
|
|
Q-Chem fetal error (srVWN)
|
|
4
|
1096
|
July 6, 2021
|
|
Print symmetry labels for MOs
|
|
5
|
1286
|
June 30, 2021
|
|
Webinar 53 by Selim Sami: Q-Force: Automated parametrization of QM-based force fields using Q-Chem
|
|
0
|
1567
|
June 10, 2021
|
|
EFP-PCM hugely overestimating excitation energies
|
|
3
|
1094
|
June 29, 2021
|