Is it valid to use MOs other than canonical HF orbitals to run EOMCC calculations


4

123

July 13, 2020

How to get quality graphics from IQmol


1

116

July 9, 2020

How to simulate valencetocore Xray emission spectroscopy (VtCXES) with TDDFT and MOM


1

78

July 6, 2020

How to simulate Xray absorption spectroscopy (XAS) with TDDFT


1

84

July 6, 2020

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


3

71

July 8, 2020

Is FNO approximation applicable to EOMEECCSD?


3

71

July 7, 2020

Resonances with projectedCAP


2

64

July 7, 2020

What to do if QChem can't determine orbital irrep?


2

128

July 5, 2020

If IQmol takes long to load on a Mac


1

70

July 5, 2020

How to plot diffuse orbitals in IQmol?


2

79

July 4, 2020

How to use single precision in CC/EOMCC calculations


1

57

July 4, 2020

How to compute photoionization cross sections


1

64

July 3, 2020

How to compute FranckCondon factors


1

85

July 3, 2020

How to troubleshoot EOM calculations


1

92

July 3, 2020

Announcing QChem 5.3


1

107

July 1, 2020
