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Psi package in windows jupyter
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3
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61
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June 10, 2020
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Relativistic with mixed basis
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4
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68
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June 9, 2020
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Can I implement semi-emprical methods or new basis set parameters in psi4? and how?
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2
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60
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June 7, 2020
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Psi4 crashes (Abort trap signal) with no information
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4
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92
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June 6, 2020
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Is number of opt steps needed available python side?
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3
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51
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June 6, 2020
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"Failed to converge: " error
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4
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51
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June 4, 2020
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Spherical averaging of occupied orbitals on atoms
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5
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189
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June 4, 2020
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About calculations that do not converge
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6
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67
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June 3, 2020
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Write final opt geometry to an xyz file as Angstrom
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3
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58
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June 1, 2020
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How to plot wavefunction amplitude?
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12
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90
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May 30, 2020
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Fock Matrix in Original Basis
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11
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255
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May 26, 2020
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Fitting Lennard-Jones Parameters from Potential Energy Scan
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7
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92
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May 25, 2020
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Is there an option equivalent to density=current?
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5
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75
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May 23, 2020
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Reading from .fchk files
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5
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261
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May 23, 2020
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Publication of SAPT module
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4
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86
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May 22, 2020
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F-SAPT fatal error: DFHelper:put_tensor: write error
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2
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92
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May 21, 2020
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Running DFT error message
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7
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83
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May 21, 2020
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Understanding orbital values
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2
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76
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May 19, 2020
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Obtaining result from oeprop in Python API
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8
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64
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May 18, 2020
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Understanding which orbitals form the frozen core
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4
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81
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May 16, 2020
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Explicitly correlated methods
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6
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1885
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May 14, 2020
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Angular momenta beyond i functions
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4
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695
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May 14, 2020
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Calculating transition and state density matrices and dipole moment matrices
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5
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100
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May 13, 2020
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Compute frequency from wavefunction
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2
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86
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May 12, 2020
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Compute property at given 3D coordinates
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5
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82
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May 12, 2020
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Propagate MCSCF guess orbitals
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22
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161
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May 11, 2020
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When does Psi4 support TDDFT calculations?
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7
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442
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May 9, 2020
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GCC OpenMP + MKL, Performance Tips / Optimizations and a Bug
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8
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86
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May 8, 2020
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The calculation of SAPT2+ fail, Fatal Error: PSIO Error
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8
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93
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May 4, 2020
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Running multiple psi4 jobs
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3
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81
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May 3, 2020
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