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Problem with ROKS geometry optimization
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4
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239
|
June 14, 2024
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IRC in Z-matrix coordinates
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1
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201
|
June 11, 2024
|
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Fchk file size increased with Q-Chem 6.1?
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2
|
216
|
June 11, 2024
|
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Calculation of circular dichroism (CD)
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1
|
224
|
June 9, 2024
|
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RAS-2SF calculations for different states
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4
|
253
|
June 7, 2024
|
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The combination of Non-Local Correlation with other functionals
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5
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186
|
June 7, 2024
|
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Plotting electrostatic potentials
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8
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660
|
June 6, 2024
|
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Calculating Intramolecular interactions
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3
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228
|
June 1, 2024
|
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How to compute SOC between reference and SF states with SF-TDDFT?
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3
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264
|
June 1, 2024
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CDFT + NCI Plots
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1
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151
|
May 31, 2024
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G-tensor calcultion
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1
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197
|
May 28, 2024
|
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Problematic description in SolventName
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1
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233
|
May 26, 2024
|
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Scf convergence issue
|
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9
|
536
|
May 27, 2024
|
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Non-adiabatic coupling in EOM-CCSD
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3
|
187
|
May 24, 2024
|
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Error in FSM method
|
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3
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155
|
May 23, 2024
|
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Nonadiabatic Coupling using SF-TDDFT method
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2
|
267
|
May 20, 2024
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Error while running an excited state frequency job calculation using the TDDFT method
|
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2
|
246
|
May 19, 2024
|
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ALMO-EDA with user-defined basis
|
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1
|
200
|
May 16, 2024
|
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EDA 2 calculation not converging
|
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6
|
472
|
May 17, 2024
|
|
Q-Chem Webinar 72
|
|
4
|
209
|
May 17, 2024
|
|
SMD/SM12 solvation model
|
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3
|
248
|
May 16, 2024
|
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Simulate UV-Vis spectra using SF-TDDFT
|
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5
|
261
|
May 15, 2024
|
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Asci / active size
|
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2
|
435
|
May 14, 2024
|
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FNO along with single prec
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|
3
|
265
|
May 11, 2024
|
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User-defined basis
|
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2
|
195
|
May 10, 2024
|
|
How to compute NOs and NTOs for all states and transitions in a RAS-2SF calculation?
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7
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257
|
May 2, 2024
|
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ELF Keyword EXCHANGE is uninitialized in rem vector
|
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5
|
229
|
April 30, 2024
|
|
Proton transfer in a Donor-Acceptor system
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1
|
226
|
April 30, 2024
|
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Spin-Orbit coupling with SF-TDDFT
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|
6
|
353
|
April 30, 2024
|
|
Binding Energy Calculation Using CCSD(T) and EOM-CCSD
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|
4
|
346
|
April 29, 2024
|