ADC(2) Optimization?


3

454

July 27, 2023

Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO


0

92

July 27, 2023

SOC calculation in EOMCCSD


8

137

July 26, 2023

Hardware for running QChem


0

65

July 25, 2023

The unit of FED analysis


1

96

July 24, 2023

Comparing EE and EA for EOMXXCCSD and openshell doublets


17

998

July 23, 2023

How to do the vibrational emission spectrum ？


1

79

July 22, 2023

EEMBE and MBCP calculations


11

106

July 20, 2023

Optimization is not running


6

114

July 19, 2023

SF_STATES inconsistent


2

100

July 17, 2023

Error in EOMEECCSD and EOMEECC(2,3) calculation


8

100

July 17, 2023

Showing same state twice in ADC(2) calculation


0

85

July 14, 2023

Problems with vibrational frequency calculation


4

97

July 14, 2023

Can Qchem calculate vibrational circular dichroism?


3

81

July 13, 2023

T1 Diagnostic for CoupledCluster method


4

437

July 13, 2023

Can qchem calculate the vibrational circular dichroism (VCD)?


1

71

July 12, 2023

Segmentation fault and Aborted


11

105

July 12, 2023

Mechanical Force


1

77

July 11, 2023

Optimise in the Presence of an Electric Field


3

82

July 11, 2023

Facing issue in optimization


7

110

July 11, 2023

Setting up Runtime Environment


0

71

July 11, 2023

Freq calculation in QChem not ending


1

88

July 9, 2023

How to get oscillator strength from a cc2 calculation?


1

120

July 6, 2023

How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?


1

89

July 6, 2023

Write cubefiles from different calculations on the same grid


5

71

July 6, 2023

SCF failed to converge in CDFT


3

119

July 6, 2023

Restarting SCF starts SCF all over again


3

80

July 6, 2023

Error in XHCFF and CPCM calculations


1

80

July 6, 2023

Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment


0

63

July 6, 2023

Mistake in CDFT


9

117

July 5, 2023
