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Installing PSI4 in native Windows
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14
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228
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August 11, 2023
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Error that i'm getting while trying to run psi4
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3
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78
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August 10, 2023
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Specifying UHF is ignored in PsiAPI
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1
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58
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August 10, 2023
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Documentation links
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4
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94
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August 9, 2023
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Using GCP B97-3C in psi4
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2
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72
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August 8, 2023
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Obtain one and two particle density matrix for ccsd(T)
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0
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81
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August 7, 2023
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Fixed Dihedral Optimisation help
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5
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97
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August 7, 2023
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How to get density matrix derivatives over nuclear positions in SCF calculations?
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0
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58
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August 6, 2023
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Fatal Error: PSIO_ERROR:
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2
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97
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July 22, 2023
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Print Exchange contribution in hybrid DFT Functional
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0
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67
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July 19, 2023
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Psi4 compatibility issue
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3
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90
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July 18, 2023
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Error with optimising enzyme with metal ion
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2
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105
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July 15, 2023
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Excitation energy, polarizability of certain moleclue
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5
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93
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July 14, 2023
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psi4.core.VBase and nblocks() issue
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0
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77
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July 13, 2023
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Psi4 from the beginning
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3
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135
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July 12, 2023
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Sign convention for dipole moment in Psi4 (expectation value vs finite-field method)
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3
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138
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September 1, 2023
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Energy calculation using CCSD
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3
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135
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July 2, 2023
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PSI4/Optking Timeout
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4
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221
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June 30, 2023
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AttributeError: 'psi4.core.RHF' object has no attribute 'set_PCM'
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0
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87
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June 30, 2023
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Reusage of geometry information
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1
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145
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June 26, 2023
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Regarding g_convergence in optimisation
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1
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107
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June 26, 2023
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How to continue a SAPT0 calculation?
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1
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91
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June 26, 2023
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CASSCF - nan values
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0
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83
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June 25, 2023
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Python Syntax Error in F-SAPT Process
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5
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156
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June 21, 2023
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SAPT0 calculation crashes pointer error
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2
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101
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June 21, 2023
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Psi4 doesn't run the optimization
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2
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152
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June 19, 2023
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Psi4 clean + scratch space
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0
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98
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June 19, 2023
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Several way to get wavefunction?
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3
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87
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August 16, 2023
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Geometry Optimisation with CCSD
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9
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245
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June 16, 2023
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Possible performance regression with Coupled-DIIS in closed-shell OO-MP3 between 1.6 and 1.7
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2
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87
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June 15, 2023
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