Calculating multiple hessians during geometry opt


5

62

March 5, 2021

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


1

97

March 4, 2021

How to compute photoionization cross sections


3

120

March 2, 2021

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


8

233

March 2, 2021

RICCSD calculation crashes without any error message


2

87

March 2, 2021

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


3

72

March 2, 2021

Relativistic methods in qchem


2

82

February 22, 2021

Default purecart inconsistency?


3

94

February 22, 2021

Geometry optimization of clusters with translational and rotational coordinates


2

129

February 19, 2021

Working with FCHK files generated by Qchem


2

94

February 15, 2021

Symmetry and SpinOrbit Couplings using TDDFT: Si5H12 vs Si4GeH12


5

153

February 12, 2021

EOMCCSD Natural Transition Orbitals


3

82

February 12, 2021

Atomic orbital information in population analysis


5

116

February 10, 2021

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


3

119

February 9, 2021

Insufficient memory for semidirect MP2


4

117

February 5, 2021

Rootfollowing algorithm in EOM?


1

76

February 4, 2021

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


3

131

February 4, 2021

Understanding excited states degeneracies in TDDFT calculations


3

157

January 29, 2021

Frozen energy decomposition with ALMOEDA(solv)


3

83

January 25, 2021

Specify "Unrestricted" for calculation with odd number of electrons


3

92

January 23, 2021

wB97M(2) calculation failed


10

142

January 21, 2021

PURECART flag in Qchem


4

95

January 19, 2021

SMD: Unrecognized solvent


2

60

January 19, 2021

Problem with userdefined force field


3

106

January 6, 2021

Manual specification of double hybrids


3

117

January 2, 2021

wB97XD gave different energy by QChem


3

147

December 30, 2020

Running QM/MM via NAMD


0

110

December 24, 2020

Geometry optimization with constrained DFT


13

246

December 24, 2020

ESP_CHARGES in QChem


5

133

December 23, 2020

OPLSAA andheroget t


1

79

December 17, 2020
