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Calculations of SOC with TDDFT and a triplet ground state
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1
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108
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March 18, 2022
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Calculation of Redox state by using CDFT
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1
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104
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March 16, 2022
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How to visualize OSLO
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1
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85
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March 14, 2022
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NBO Limits - Where are they enforced
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4
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82
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March 9, 2022
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Stability Analysis Results
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12
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112
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March 8, 2022
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Gradient Not Converging-Imaginary Frequency
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5
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102
|
March 7, 2022
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Warning with ECPs and SWIG PCM
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4
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98
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March 6, 2022
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Reset of DIIS subspace
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1
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94
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February 25, 2022
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TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
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2
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104
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February 25, 2022
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Mouse hovering feature broken in the online manual for Q-Chem
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1
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71
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February 24, 2022
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Simulation of emission spectra
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3
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133
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February 17, 2022
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TDKS job with two input pulses?
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3
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120
|
February 17, 2022
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Convergence Failure in Constrained Optimization
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7
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143
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February 17, 2022
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Gibbs energy calculation
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1
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96
|
February 15, 2022
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ADC(2) NAC and transition dipole moments
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3
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114
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February 14, 2022
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Problem in QMMM energy and gradient, when calculating fused cyclopropane
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1
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109
|
February 14, 2022
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ADC(2) Optimization?
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1
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106
|
February 9, 2022
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FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
|
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7
|
202
|
February 8, 2022
|
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Bonded ALMO-EDA jobs failing at last step
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3
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364
|
February 6, 2022
|
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I wander and lost around EOM calculation
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3
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144
|
February 6, 2022
|
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Why was GPU not used for this calculation?
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4
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115
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January 31, 2022
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Outputs for examples are missing
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2
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129
|
January 31, 2022
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Webinar 60 by Diptarka Hait: Orbital Optimized Density Functional Theory for Electronic Excited States
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0
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100
|
January 26, 2022
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AIFDEM calculations
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4
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134
|
January 26, 2022
|
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Coupling for electron transfer (two monoatomic ions)
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3
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104
|
January 25, 2022
|
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AIFDEM triplet state
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6
|
190
|
January 22, 2022
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Gradient and Hessian printing on S0
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2
|
114
|
January 20, 2022
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Non-adiabatic coupling calculation
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1
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143
|
January 19, 2022
|
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Silent installation
|
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1
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128
|
January 17, 2022
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Print gradient information in SP
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1
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125
|
January 15, 2022
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