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SCF Convergence Tips for High-Energy BOMD Jobs?
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3
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980
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June 15, 2024
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Diabatic coupling constant using fragment charge difference method
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3
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458
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June 14, 2024
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Problem with ROKS geometry optimization
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4
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535
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June 14, 2024
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IRC in Z-matrix coordinates
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1
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389
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June 11, 2024
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Fchk file size increased with Q-Chem 6.1?
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2
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476
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June 11, 2024
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Calculation of circular dichroism (CD)
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1
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457
|
June 9, 2024
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RAS-2SF calculations for different states
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4
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574
|
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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437
|
June 7, 2024
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Plotting electrostatic potentials
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8
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1291
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June 6, 2024
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Calculating Intramolecular interactions
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3
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424
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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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598
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June 1, 2024
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CDFT + NCI Plots
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1
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374
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May 31, 2024
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G-tensor calcultion
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1
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381
|
May 28, 2024
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Problematic description in SolventName
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1
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399
|
May 26, 2024
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Scf convergence issue
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9
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1555
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May 27, 2024
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Non-adiabatic coupling in EOM-CCSD
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3
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389
|
May 24, 2024
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Error in FSM method
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3
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314
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May 23, 2024
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Nonadiabatic Coupling using SF-TDDFT method
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2
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446
|
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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439
|
May 19, 2024
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ALMO-EDA with user-defined basis
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1
|
499
|
May 16, 2024
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EDA 2 calculation not converging
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6
|
710
|
May 17, 2024
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Q-Chem Webinar 72
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4
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354
|
May 17, 2024
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SMD/SM12 solvation model
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3
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433
|
May 16, 2024
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Simulate UV-Vis spectra using SF-TDDFT
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5
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489
|
May 15, 2024
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Asci / active size
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2
|
639
|
May 14, 2024
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FNO along with single prec
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3
|
434
|
May 11, 2024
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User-defined basis
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2
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383
|
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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539
|
May 2, 2024
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ELF Keyword EXCHANGE is uninitialized in rem vector
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5
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454
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April 30, 2024
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Proton transfer in a Donor-Acceptor system
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1
|
388
|
April 30, 2024
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