Archive for electronic ground states?
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4
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109
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February 16, 2021
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Read wavefunction of different spin multiplicity in CASSCF
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0
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70
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December 18, 2020
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Assign Hartree-Fock coefficients to corresponding atoms
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14
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168
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February 12, 2021
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Reuse integrals between jobs
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16
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1201
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December 12, 2020
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How to parse mixing basis sets in python input
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2
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91
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February 8, 2021
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Select symmetry type (the irrep) of the wave function in CASSCF
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5
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82
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February 6, 2021
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Output Molden normal modes file in Jupyter Notebook
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5
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95
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February 5, 2021
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Problem with building Psi4-1.4
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2
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135
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December 7, 2020
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Constrained Optimisation not Converging
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4
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97
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February 5, 2021
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How to surpass "Following atoms are too close:" at least to 0.01 angstrom or allowing ghost atom(s) with a closer distance
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3
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108
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December 4, 2020
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PCM- Psi4 vs. Gaussian
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3
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131
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December 1, 2020
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SAPT_DFT segmentation error
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6
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129
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December 1, 2020
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Calculating ESP Fields in Memory
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3
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88
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January 30, 2021
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Issues Passing Variables to pyc Module
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0
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63
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November 30, 2020
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Question on calculation setup (gengeral)
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2
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84
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January 29, 2021
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MBIS radial moments
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3
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120
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November 30, 2020
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Warning: No calculation saved. Psi4 segmentation fault possible.
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2
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92
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November 30, 2020
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Dipole is being calculated wrongly
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5
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101
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January 27, 2021
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DF-OMPx segfaults depending on system size
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10
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136
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January 24, 2021
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Minimal psi4 for testing purposes
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5
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140
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November 23, 2020
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Build psi4.core Module
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3
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100
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November 23, 2020
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PSI SAP0 Calculation -- ignore delta-HF calculations
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1
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95
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November 19, 2020
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Basis set SAPT0
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3
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93
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November 17, 2020
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Trouble running OpenFermion-Psi4 script
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6
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98
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January 16, 2021
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Large calculation ao_eri seg fault
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12
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154
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November 16, 2020
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celemental.exceptions.ValidationError: Following atoms are too close:
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3
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126
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November 7, 2020
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Inquiry about big molecules
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0
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105
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November 7, 2020
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Segmentation fault
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9
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143
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October 24, 2020
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Is DBOC in Psi4?
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3
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1142
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October 14, 2020
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PSI4 Error in memory
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9
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251
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October 13, 2020
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