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My custom code isn't passing tests, help!
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5
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140
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November 18, 2024
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Dipole moment finite-field computation
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2
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122
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November 15, 2024
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Problem with dftd4 installation
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3
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264
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November 9, 2024
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How to compute the SCF unrelaxed energy?
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3
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108
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November 9, 2024
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Spherical averaging of occupied orbitals on atoms
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5
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1004
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January 20, 2021
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MP2 polarizability using finite field
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5
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1848
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January 3, 2025
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What's wrong with my attempt to test Brillouin's Theorem?
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3
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118
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October 31, 2024
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What's wrong with my attempt to reproduce the dipole moment?
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2
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107
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October 31, 2024
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Why am I getting strange results for transition metals in Psi4 1.5?
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17
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192
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October 29, 2024
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Where is psi4_dev located?
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2
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73
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October 28, 2024
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Multi-threading two-electron integrals
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0
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68
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October 27, 2024
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Installtion of PSI4 Psi4conda-1.9.1-py38-Linux-x86_64.sh
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0
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91
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October 21, 2024
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First order hyperpolarizability with DFT
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0
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73
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October 19, 2024
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RuntimeError when setting custom Ca and Cb matrices in Wavefunction
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1
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64
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October 17, 2024
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Mixed RHF and ROHF
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3
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107
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October 15, 2024
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Psimrcc energy calculation not right for symmetry c1
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3
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85
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October 11, 2024
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Offline instalation
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0
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66
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October 9, 2024
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Is it required to run fsapt.py after FISAPT
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0
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87
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October 8, 2024
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Attempting to build on HPC - Eigen issues
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0
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116
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October 8, 2024
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What meanings do the value "Total E, Thermal(internal) energy at 298.15 [K]" have?
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3
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92
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December 5, 2024
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Normalization of density in Cubeprop
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4
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154
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October 4, 2024
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Suggestions for HPC installation?
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2
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254
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September 29, 2024
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Error in dihedral scan
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0
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52
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September 24, 2024
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Charge and multiplicity for non neutral fragments
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1
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97
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September 24, 2024
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Need Help Running Psi4 on Multiple Nodes with SLURM and OpenMPI
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2
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200
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September 19, 2024
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CP-corrected DBOC using Psi4/CFour
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0
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113
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September 8, 2024
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Optimization for intermidiate of NAS reaction
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3
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92
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September 7, 2024
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Print two electron integrals
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5
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2383
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September 5, 2024
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Psi4 mol matrix having same geometry coordinates for all atoms
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4
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112
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October 28, 2024
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SAPT for open shell fragments
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6
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230
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August 23, 2024
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