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Nonadiabatic Coupling using SF-TDDFT method
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2
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267
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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
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246
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May 19, 2024
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ALMO-EDA with user-defined basis
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1
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200
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May 16, 2024
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EDA 2 calculation not converging
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6
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472
|
May 17, 2024
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Q-Chem Webinar 72
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4
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210
|
May 17, 2024
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SMD/SM12 solvation model
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3
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249
|
May 16, 2024
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Simulate UV-Vis spectra using SF-TDDFT
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5
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262
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May 15, 2024
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Asci / active size
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2
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436
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May 14, 2024
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FNO along with single prec
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3
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266
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May 11, 2024
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User-defined basis
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2
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196
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May 10, 2024
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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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258
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May 2, 2024
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ELF Keyword EXCHANGE is uninitialized in rem vector
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5
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230
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April 30, 2024
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Proton transfer in a Donor-Acceptor system
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1
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227
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April 30, 2024
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Spin-Orbit coupling with SF-TDDFT
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6
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355
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April 30, 2024
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Binding Energy Calculation Using CCSD(T) and EOM-CCSD
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4
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347
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April 29, 2024
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Wrong scf solution in the presence of effective fragments
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13
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314
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April 28, 2024
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CPSCF failed to converge
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2
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277
|
April 25, 2024
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Unexpected ROKS difference density
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13
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529
|
April 25, 2024
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wB97M-V for excited states
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4
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258
|
April 23, 2024
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SAPT calculation error
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4
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260
|
April 23, 2024
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Cuda_error_out_of_memory
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9
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261
|
April 23, 2024
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SCF failed to converge
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7
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498
|
April 17, 2024
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Global density dependent (GDD) tuning procedure
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3
|
309
|
April 17, 2024
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Keywords for finding the strength value using SF-TDDFT method
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7
|
439
|
April 17, 2024
|
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Optimization energies in IQmol
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2
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184
|
April 16, 2024
|
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Is this too little resources
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3
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214
|
April 15, 2024
|
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Qm/mm calculation
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2
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246
|
April 9, 2024
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Potential energy scan with vertical excitations
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1
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208
|
April 9, 2024
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XDM fails with user defined basis set in $basis
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7
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384
|
April 8, 2024
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Excited state optimization using qm/mm method
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1
|
242
|
April 6, 2024
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