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Welcome to Q-Chem Talk
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1
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1431
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July 1, 2020
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Run the AIMD under pressure
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4
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31
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July 26, 2024
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Excited state PES
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1
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19
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July 25, 2024
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Memory error with HF based SAPT
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1
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19
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July 25, 2024
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1 particle reduced density matrices of EOM-CCSD states
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5
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598
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July 23, 2024
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Bonded ALMO-EDA for F2
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3
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108
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July 23, 2024
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CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
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1
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40
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July 23, 2024
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Protonated amino acids
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3
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24
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July 23, 2024
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ElectricFieldGradient for excited states
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7
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826
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July 22, 2024
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Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
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3
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45
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July 21, 2024
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How to calculate exciton binding energy using TDDFT?
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4
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68
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July 15, 2024
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How to fix this problem?
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1
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45
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July 15, 2024
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D/A participation ratio
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2
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54
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July 15, 2024
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Exciton-phonon coupling
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9
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72
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July 13, 2024
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Dimer calculation with one frozen molecule
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12
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61
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July 13, 2024
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Calculating nonadiabatic couplings in terms of normal modes
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1
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36
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July 12, 2024
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def2-TZVP beyond Rb (example: iodine atom)
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1
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38
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July 11, 2024
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Extract intermediate steps for optimized structure
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2
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48
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July 9, 2024
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Energy difference between built-in MBE code and direct QM calculation
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3
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49
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July 8, 2024
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Frequency calculation using Zeroed out hessian technique
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3
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47
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July 7, 2024
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Segmentation fault in State specific PCM/TDDFT
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3
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73
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July 6, 2024
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EFP related query
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1
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57
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July 4, 2024
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Q-Chem Webinar 74: Electron-Affinity TDDFT: How Better Starting Points Beget Better Results in TDDFT Calculations of X-ray Absorption Spectra (Kevin Carter-Fenk)
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0
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47
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July 3, 2024
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Amplitude of molecular orbitals
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2
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54
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July 3, 2024
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Calculate the nonadiabatic coupling with external charge
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12
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219
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July 2, 2024
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Read in hessian for irc jobs
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3
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74
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June 28, 2024
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How fix the message " illegal primitive type " when open wfn file using AIM2000
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3
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69
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June 27, 2024
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Quasiclassical MD
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6
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118
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June 27, 2024
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ASCI+PT2 Problem
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6
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104
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June 23, 2024
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Population analysis of HF & CCSD
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5
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97
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June 22, 2024
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