Welcome to QChem Talk


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149

July 1, 2020

Calculating electronic preparation energy using ALMOEDA


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9

March 7, 2021

How to compute FranckCondon factors


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162

March 6, 2021

EOMCCSD problem with symmetry


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28

March 6, 2021

Memory Problems with ADC2 calculations


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14

March 5, 2021

Calculating multiple hessians during geometry opt


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28

March 5, 2021

Webinar 48 by Samer Gozem: The ezSpectra Suite: An easytouse Toolkit for Spectroscopy Modeling


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35

March 4, 2021

How to compute photoionization cross sections


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92

March 2, 2021

Simulating core photoelectron spectroscopy using the equationofmotion coupledcluster method for ionization potentials with the frozencore and corevalenceseparation approximations ((fc)CVSEOMIPCC)


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190

March 2, 2021

RICCSD calculation crashes without any error message


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48

March 2, 2021

What functionals does QChem supprot for calculation of analytical nuclear gradients of excited stated with TDDFT or TDA?


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33

March 2, 2021

Relativistic methods in qchem


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53

February 22, 2021

Default purecart inconsistency?


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57

February 22, 2021

Geometry optimization of clusters with translational and rotational coordinates


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103

February 19, 2021

Working with FCHK files generated by Qchem


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62

February 15, 2021

Symmetry and SpinOrbit Couplings using TDDFT: Si5H12 vs Si4GeH12


5

99

February 12, 2021

EOMCCSD Natural Transition Orbitals


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60

February 12, 2021

Atomic orbital information in population analysis


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79

February 10, 2021

SCF Convergence issues when performing a TDDFT calculation (DIIS_GDM algorithm) on silicon nanoclusters


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81

February 9, 2021

Insufficient temporary storage in EvlDn0


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61

February 7, 2021

Insufficient memory for semidirect MP2


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80

February 5, 2021

Rootfollowing algorithm in EOM?


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49

February 4, 2021

How are densities (and spin densities) plotted in EOM calculations?


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112

February 4, 2021

Understanding excited states degeneracies in TDDFT calculations


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124

January 29, 2021

Frozen energy decomposition with ALMOEDA(solv)


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59

January 25, 2021

Specify "Unrestricted" for calculation with odd number of electrons


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61

January 23, 2021

wB97M(2) calculation failed


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90

January 21, 2021

PURECART flag in Qchem


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68

January 19, 2021

SMD: Unrecognized solvent


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47

January 19, 2021

Problem with userdefined force field


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87

January 6, 2021
