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Welcome to Q-Chem Talk
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1
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149
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July 1, 2020
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Calculating electronic preparation energy using ALMO-EDA
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0
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9
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March 7, 2021
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How to compute Franck-Condon factors
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4
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162
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March 6, 2021
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EOM-CCSD problem with symmetry
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3
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28
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March 6, 2021
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Memory Problems with ADC2 calculations
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3
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14
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March 5, 2021
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Calculating multiple hessians during geometry opt
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5
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28
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March 5, 2021
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Webinar 48 by Samer Gozem: The ezSpectra Suite: An easy-to-use Toolkit for Spectroscopy Modeling
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1
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35
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March 4, 2021
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How to compute photoionization cross sections
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3
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92
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March 2, 2021
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Simulating core photoelectron spectroscopy using the equation-of-motion coupled-cluster method for ionization potentials with the frozen-core and core-valence-separation approximations ((fc)-CVS-EOM-IP-CC)
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8
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190
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March 2, 2021
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RI-CCSD calculation crashes without any error message
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2
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48
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March 2, 2021
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What functionals does Q-Chem supprot for calculation of analytical nuclear gradients of excited stated with TDDFT or TDA?
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3
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33
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March 2, 2021
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Relativistic methods in q-chem
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2
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53
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February 22, 2021
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Default purecart inconsistency?
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3
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57
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February 22, 2021
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Geometry optimization of clusters with translational and rotational coordinates
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2
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103
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February 19, 2021
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Working with FCHK files generated by Q-chem
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2
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62
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February 15, 2021
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Symmetry and Spin-Orbit Couplings using TD-DFT: Si5H12 vs Si4GeH12
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5
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99
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February 12, 2021
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EOM-CCSD Natural Transition Orbitals
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3
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60
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February 12, 2021
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Atomic orbital information in population analysis
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5
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79
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February 10, 2021
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SCF Convergence issues when performing a TD-DFT calculation (DIIS_GDM algorithm) on silicon nanoclusters
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3
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81
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February 9, 2021
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Insufficient temporary storage in EvlDn0
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3
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61
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February 7, 2021
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Insufficient memory for semidirect MP2
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4
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80
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February 5, 2021
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Root-following algorithm in EOM?
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1
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49
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February 4, 2021
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How are densities (and spin densities) plotted in EOM calculations?
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3
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112
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February 4, 2021
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Understanding excited states degeneracies in TD-DFT calculations
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3
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124
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January 29, 2021
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Frozen energy decomposition with ALMO-EDA(solv)
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3
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59
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January 25, 2021
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Specify "Unrestricted" for calculation with odd number of electrons
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3
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61
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January 23, 2021
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wB97M-(2) calculation failed
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10
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90
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January 21, 2021
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PURECART flag in Qchem
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4
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68
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January 19, 2021
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SMD: Unrecognized solvent
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2
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47
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January 19, 2021
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Problem with user-defined force field
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3
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87
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January 6, 2021
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