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Nonadiabatic Coupling using SF-TDDFT method
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2
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360
|
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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330
|
May 19, 2024
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ALMO-EDA with user-defined basis
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1
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347
|
May 16, 2024
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EDA 2 calculation not converging
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6
|
572
|
May 17, 2024
|
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Q-Chem Webinar 72
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4
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287
|
May 17, 2024
|
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SMD/SM12 solvation model
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3
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328
|
May 16, 2024
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Simulate UV-Vis spectra using SF-TDDFT
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5
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376
|
May 15, 2024
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Asci / active size
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2
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526
|
May 14, 2024
|
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FNO along with single prec
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3
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334
|
May 11, 2024
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User-defined basis
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2
|
283
|
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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356
|
May 2, 2024
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ELF Keyword EXCHANGE is uninitialized in rem vector
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5
|
350
|
April 30, 2024
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Proton transfer in a Donor-Acceptor system
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1
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298
|
April 30, 2024
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Spin-Orbit coupling with SF-TDDFT
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6
|
541
|
April 30, 2024
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Binding Energy Calculation Using CCSD(T) and EOM-CCSD
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4
|
521
|
April 29, 2024
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Wrong scf solution in the presence of effective fragments
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13
|
466
|
April 28, 2024
|
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CPSCF failed to converge
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2
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359
|
April 25, 2024
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Unexpected ROKS difference density
|
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13
|
690
|
April 25, 2024
|
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wB97M-V for excited states
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4
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362
|
April 23, 2024
|
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SAPT calculation error
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4
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338
|
April 23, 2024
|
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Cuda_error_out_of_memory
|
|
9
|
484
|
April 23, 2024
|
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SCF failed to converge
|
|
7
|
659
|
April 17, 2024
|
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Global density dependent (GDD) tuning procedure
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3
|
440
|
April 17, 2024
|
|
Keywords for finding the strength value using SF-TDDFT method
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|
7
|
560
|
April 17, 2024
|
|
Optimization energies in IQmol
|
|
2
|
278
|
April 16, 2024
|
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Is this too little resources
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3
|
315
|
April 15, 2024
|
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Qm/mm calculation
|
|
2
|
350
|
April 9, 2024
|
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Potential energy scan with vertical excitations
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|
1
|
348
|
April 9, 2024
|
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XDM fails with user defined basis set in $basis
|
|
7
|
586
|
April 8, 2024
|
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Excited state optimization using qm/mm method
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|
1
|
336
|
April 6, 2024
|