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Psi4 Conda Environment MPI Init Error
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0
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93
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June 26, 2025
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Matmul error when running geometry optimization
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2
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95
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June 25, 2025
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IRC optimization fails with "Math Domain Error"
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3
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277
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June 18, 2025
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NMR calculation
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2
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210
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June 11, 2025
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PSI4 Plugin Interface
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0
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79
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June 10, 2025
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New to psi4! I can't get psi4 to work with py 3.12 only 3.7
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0
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132
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June 9, 2025
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Psi4 1.6 installer is down
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0
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55
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June 9, 2025
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PSA: Psi4 Installers Down
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1
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141
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June 9, 2025
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SAPT with external point charges
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0
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96
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June 8, 2025
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Slow CBS frequency calculation
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0
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64
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June 6, 2025
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Convert Geometry object to Angstrom
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2
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131
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June 6, 2025
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No exception thrown at unconverged geometry opt (geomeTRIC)
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2
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82
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May 20, 2025
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DFT First order hyperpolarizability (beta)
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0
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76
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May 16, 2025
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Failing convergence of Flexible Molecule - Back transformation failed
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0
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119
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May 16, 2025
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FREEZE_ALL_DIHEDRALS not valid
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1
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73
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May 15, 2025
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Extract force constants from python api?
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2
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129
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May 12, 2025
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Does Freeze Core also impact full La-group shells?
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2
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161
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May 11, 2025
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How do you install `gdma`?
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2
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118
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May 7, 2025
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Installation + enable gdma
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4
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715
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May 7, 2025
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Does Psi4 work with python 3.13?
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3
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151
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April 29, 2025
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Software source not found
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3
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140
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April 29, 2025
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Why is Psi talking about "cc" when I asked for "cc-pVXZ"?
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1
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110
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April 23, 2025
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NBO analysis in PSI4
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3
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2038
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April 23, 2025
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Old versions of python
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4
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152
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April 16, 2025
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Psi4 "killed" during execution if too many basis/cartesian functions
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0
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83
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April 15, 2025
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Calculating properties from ESP on an isocontour of electronic density
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0
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58
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April 14, 2025
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CPHF MO gradients from scfgrad/response.cc do not match finite difference values
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3
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114
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April 10, 2025
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C_right_ and C_left_ at jk calculation
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4
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122
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June 3, 2025
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FSAPT requires a lot more memory than estimate
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0
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134
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April 2, 2025
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Can a CC Computation Be Restarted?
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3
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181
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March 31, 2025
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