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IRC in Z-matrix coordinates
|
|
1
|
332
|
June 11, 2024
|
|
Fchk file size increased with Q-Chem 6.1?
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|
2
|
383
|
June 11, 2024
|
|
Calculation of circular dichroism (CD)
|
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1
|
369
|
June 9, 2024
|
|
RAS-2SF calculations for different states
|
|
4
|
452
|
June 7, 2024
|
|
The combination of Non-Local Correlation with other functionals
|
|
5
|
383
|
June 7, 2024
|
|
Plotting electrostatic potentials
|
|
8
|
1009
|
June 6, 2024
|
|
Calculating Intramolecular interactions
|
|
3
|
358
|
June 1, 2024
|
|
How to compute SOC between reference and SF states with SF-TDDFT?
|
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3
|
495
|
June 1, 2024
|
|
CDFT + NCI Plots
|
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1
|
316
|
May 31, 2024
|
|
G-tensor calcultion
|
|
1
|
310
|
May 28, 2024
|
|
Problematic description in SolventName
|
|
1
|
341
|
May 26, 2024
|
|
Scf convergence issue
|
|
9
|
1241
|
May 27, 2024
|
|
Non-adiabatic coupling in EOM-CCSD
|
|
3
|
326
|
May 24, 2024
|
|
Error in FSM method
|
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3
|
250
|
May 23, 2024
|
|
Nonadiabatic Coupling using SF-TDDFT method
|
|
2
|
395
|
May 20, 2024
|
|
Error while running an excited state frequency job calculation using the TDDFT method
|
|
2
|
373
|
May 19, 2024
|
|
ALMO-EDA with user-defined basis
|
|
1
|
400
|
May 16, 2024
|
|
EDA 2 calculation not converging
|
|
6
|
616
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
|
4
|
312
|
May 17, 2024
|
|
SMD/SM12 solvation model
|
|
3
|
363
|
May 16, 2024
|
|
Simulate UV-Vis spectra using SF-TDDFT
|
|
5
|
425
|
May 15, 2024
|
|
Asci / active size
|
|
2
|
571
|
May 14, 2024
|
|
FNO along with single prec
|
|
3
|
370
|
May 11, 2024
|
|
User-defined basis
|
|
2
|
324
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
|
|
7
|
433
|
May 2, 2024
|
|
ELF Keyword EXCHANGE is uninitialized in rem vector
|
|
5
|
393
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
|
|
1
|
336
|
April 30, 2024
|
|
Spin-Orbit coupling with SF-TDDFT
|
|
6
|
597
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
|
|
4
|
616
|
April 29, 2024
|
|
Wrong scf solution in the presence of effective fragments
|
|
13
|
532
|
April 28, 2024
|