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Forrtl: severe (174): SIGSEGV, segmentation fault occurred when calculating DFT energy
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11
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123
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January 20, 2023
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Silence output files from psi4 as python module
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3
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83
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January 18, 2023
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Multiplicity default
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2
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70
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January 17, 2023
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Convergence error caught: Could not converge geometry optimization in 500 iterations
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15
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166
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January 13, 2023
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Annoying problem with SAPT
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3
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202
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January 10, 2023
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Parallelization improvement
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2
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104
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January 10, 2023
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Help with using refactored Vector class
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4
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67
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March 7, 2023
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Obtain Total Energy - Distance Curves for different orbitals in Hydrogen H2 for use in General Chemistry Teaching
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1
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68
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January 4, 2023
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Output visualization
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1
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105
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January 2, 2023
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wB97X-D4BJ missing D4 gradients?
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9
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147
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December 29, 2022
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Psi4 v1.7 conda availability?
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5
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170
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February 22, 2023
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Dihedral angle in FFparam-gui
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2
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82
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December 21, 2022
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Unit of Isosurface value
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2
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64
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December 20, 2022
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Psi4 Optking installerror?
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4
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181
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February 17, 2023
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PSI4/Optking Timeout
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2
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119
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December 15, 2022
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Multiplicity in Molecule Keywords
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3
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76
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December 14, 2022
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Interaction energy of O2 dimers - script doubt
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4
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154
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December 14, 2022
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How to optimize the execution of multiple energy calculations in a job submission?
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3
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122
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December 13, 2022
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Math libraries for AMD CPUs in Psi4
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2
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115
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December 12, 2022
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Running Psi4 as executable vs python module?
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2
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94
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December 11, 2022
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Psi4 1.5/psi4 1.0
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0
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111
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November 28, 2022
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Enforcing Symmetry for Dissociated Molecules
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5
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165
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November 11, 2022
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Different definitions of GRAC shift in the manual and other sources
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0
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135
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November 4, 2022
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Is my setting of parallelization correct?
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2
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165
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November 2, 2022
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Psi4 Optking logging to chosen output files
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4
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132
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November 2, 2022
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Installing Psi4 on Windows 10 - The file input.dat does not exist
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5
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161
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November 1, 2022
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Is that possible to decontract user defined basis set automatically?
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2
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117
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November 1, 2022
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Psi4 installation
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14
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1233
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October 28, 2022
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Atom indexes of density matrix
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2
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170
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October 28, 2022
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Accuracies for uncontracted vs larger-zeta auxillary basis in two-component calculations
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2
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124
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October 26, 2022
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