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Welcome to Q-Chem Talk
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1
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889
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July 1, 2020
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Constraints as relations between values
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0
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4
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June 2, 2023
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Raman Spectra Specific orientation
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3
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38
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June 1, 2023
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Error on out-of-memory handler
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5
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38
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May 31, 2023
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Memory usage with DFT opt + Solvation
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16
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74
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May 28, 2023
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RAS_FRAG_SETS Usage
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5
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358
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May 27, 2023
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Webinar 48 by Diptarka Hait: OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking
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0
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27
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May 25, 2023
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MECP at CCSD/6-31g level between T0/S1 states
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1
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27
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May 25, 2023
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Imaginary RPA root detected
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3
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41
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May 24, 2023
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User defined basis set (gen, $basis)
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1
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26
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May 24, 2023
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Modeling antiferromagnetic coupling in QChem
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3
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52
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May 23, 2023
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Optimization using gen basis set failing before SCF calculation
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6
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50
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May 22, 2023
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Constructing CHARMM input for QM/MM
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3
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68
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May 19, 2023
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Read Archive file
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0
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27
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May 18, 2023
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Excited state energy - TDDFT/PCM
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6
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48
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May 18, 2023
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Vertical excitation energies and Noneq PCM
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8
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103
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May 17, 2023
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How to get oscillator strength EOM-CCSD
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5
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112
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May 4, 2023
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Problem with geometry optimization while using constrained DFT
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8
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63
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May 3, 2023
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Scan printing unexpected energies
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3
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57
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May 1, 2023
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The error about the .out file "Error in gen_scfman"
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3
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86
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April 28, 2023
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How to generate wfn file with ECP
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6
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77
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April 27, 2023
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Spin-flip CI input and EOM-SF irrep
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0
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48
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April 26, 2023
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How to set spin number in CDFT?
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1
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62
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April 24, 2023
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Calculation of Van der Vaals Volume
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1
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40
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April 24, 2023
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Optimization error
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1
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86
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April 21, 2023
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TDDFT Excitation Energies
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1
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80
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April 18, 2023
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Error in TD-DFT optimization using STATE_FOLLOW
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3
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99
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April 15, 2023
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Is SOC calculation running in parallel or serial?
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0
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69
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April 12, 2023
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Rigid PES Scan for ground and excited states
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3
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98
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April 7, 2023
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Harmonic frequencies for excited states using EOM-CCSD
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2
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93
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March 29, 2023
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