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ADC(2) Optimization?
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3
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454
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July 27, 2023
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Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
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0
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92
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July 27, 2023
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SOC calculation in EOM-CCSD
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8
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137
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July 26, 2023
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Hardware for running Q-Chem
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0
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65
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July 25, 2023
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The unit of FED analysis
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1
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96
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July 24, 2023
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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17
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998
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July 23, 2023
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How to do the vibrational emission spectrum ？
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1
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79
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July 22, 2023
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EE-MBE and MBCP calculations
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11
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106
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July 20, 2023
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Optimization is not running
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6
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114
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July 19, 2023
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SF_STATES inconsistent
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2
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100
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July 17, 2023
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Error in EOM-EE-CCSD and EOM-EE-CC(2,3) calculation
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8
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100
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July 17, 2023
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Showing same state twice in ADC(2) calculation
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0
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85
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July 14, 2023
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Problems with vibrational frequency calculation
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4
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97
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July 14, 2023
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Can Q-chem calculate vibrational circular dichroism?
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3
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81
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July 13, 2023
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T1 Diagnostic for Coupled-Cluster method
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4
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437
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July 13, 2023
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Can qchem calculate the vibrational circular dichroism (VCD)?
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1
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71
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July 12, 2023
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Segmentation fault and Aborted
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11
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105
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July 12, 2023
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Mechanical Force
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1
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77
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July 11, 2023
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Optimise in the Presence of an Electric Field
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3
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82
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July 11, 2023
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Facing issue in optimization
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7
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110
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July 11, 2023
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Setting up Runtime Environment
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0
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71
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July 11, 2023
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Freq calculation in QChem not ending
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1
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88
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July 9, 2023
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How to get oscillator strength from a cc2 calculation?
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1
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120
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July 6, 2023
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How to get oscillator strength from CC2 calculation by set CC_STATE_TO_OPT?
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1
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89
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July 6, 2023
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Write cubefiles from different calculations on the same grid
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5
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71
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July 6, 2023
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SCF failed to converge in CDFT
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3
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119
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July 6, 2023
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Restarting SCF starts SCF all over again
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3
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80
|
July 6, 2023
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Error in X-HCFF and CPCM calculations
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1
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80
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July 6, 2023
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Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
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0
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63
|
July 6, 2023
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Mistake in CDFT
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9
|
117
|
July 5, 2023
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