|
EDA fatal error in some path
|
|
6
|
1359
|
October 18, 2021
|
|
General questions regarding EOM-CCSD calculations
|
|
2
|
645
|
October 18, 2021
|
|
FNO Approach for the Non Hartree-Fock Orbital
|
|
2
|
478
|
October 17, 2021
|
|
Cartesian Hessian on HESS file Incompatible with Current System
|
|
7
|
678
|
October 15, 2021
|
|
Ways to deal with non convergence in optimizing the structure and get the maximum optimization cycle
|
|
2
|
861
|
October 15, 2021
|
|
FSSH Hopping probability between states
|
|
5
|
582
|
October 13, 2021
|
|
Issues when printing cube files
|
|
2
|
506
|
October 11, 2021
|
|
Webinar 58 by Tim Neudecker: Geometry optimizations and AIMD simulations of molecules under pressure
|
|
3
|
720
|
October 13, 2021
|
|
TDDFT cis energy converg not met
|
|
11
|
1212
|
October 4, 2021
|
|
QM/MM Input Builder
|
|
4
|
750
|
September 29, 2021
|
|
Search function?
|
|
4
|
528
|
September 26, 2021
|
|
Fine and ultrafine grid
|
|
1
|
700
|
September 24, 2021
|
|
Fchk format options
|
|
3
|
1398
|
September 24, 2021
|
|
Regarding Maximum Overlap Method (MOM)
|
|
1
|
528
|
September 17, 2021
|
|
Strange excitation energies from ADC(3)
|
|
0
|
485
|
September 13, 2021
|
|
Parallel execution of ADC(3)
|
|
2
|
631
|
September 13, 2021
|
|
Calculating electronic preparation energy using ALMO-EDA
|
|
2
|
613
|
September 9, 2021
|
|
Segmetation fault error with state_analysis
|
|
3
|
1239
|
September 9, 2021
|
|
Help with CDFT-CI
|
|
4
|
590
|
September 7, 2021
|
|
EOM-CC-SF natural transition orbitals
|
|
2
|
959
|
September 7, 2021
|
|
Optimization of Palladium complex using CPCM model
|
|
2
|
565
|
September 6, 2021
|
|
Special Webinar Event: Teaching with Q-Chem
|
|
2
|
718
|
September 5, 2021
|
|
Webinar 51 by John Herbert: Implicit Solvation Models in Q-Chem, for Ground and Excited States
|
|
7
|
1311
|
August 21, 2021
|
|
Imaginary frequency in CPCM solvent
|
|
19
|
1335
|
August 16, 2021
|
|
Geometry optimisation with constraints
|
|
7
|
1340
|
August 13, 2021
|
|
QCT MD example calculations fail
|
|
2
|
723
|
August 13, 2021
|
|
M1 transition moments
|
|
4
|
597
|
August 13, 2021
|
|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
|
|
5
|
1874
|
August 7, 2021
|
|
Adding multipole field in calculations with PCM solvents
|
|
1
|
421
|
July 28, 2021
|
|
Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
|
|
4
|
532
|
July 28, 2021
|