psi4/psi4numpy

Issues

• Broken example: Fitting Lennard-Jones Parameters from Potential Energy Scan

  #139 opened 10 months ago by KonstantinUshenin
  1

• Jk

  #137 opened a year ago by Skcnakej
  1

• conda install failed on windows

  #135 opened a year ago by DeeliN221
  2

• ordering of angular moment-indexed basis functions in psi4

  #134 opened 2 years ago by linminhtoo
  2

• Factor in Sigma Derivatives in Electron Propagator EP2_SO

  #132 opened 2 years ago by pwborthwick
  7

• Obervations and question on the FCI module.

  #131 opened 2 years ago by pwborthwick
  12

• ADC Eigenvectors

  #119 opened 2 years ago by pwborthwick
  13

• Tutorial 4a_Grids for different molecular symmetries

  #130 opened 2 years ago by samusake
  0

• reference of code block in psi4numpy/coupled_cluster/RHF/helper_cceom

  #129 opened 2 years ago by DavidGoing
  5

• Numpy implementation of b3lyp

  #127 opened 2 years ago by alexm-gc
  2

• Additional term in making matrix elements of similarily transformed hamiltonian

  #122 opened 2 years ago by DavidGoing
  1

• spin-orbital MO antisymmetrized integrals ordering

  #64 opened 6 years ago by tylertak
  1

• Question in code performance

  #124 opened 3 years ago by Kee-Wang
  2

• Problems about making intermediates in eom-ccsd

  #118 opened 3 years ago by DavidGoing
  12

• SOUHF: Alpha Orbitals Aren't Beta

  #113 opened 3 years ago by JonathonMisiewicz
  0

• Package for pypi and conda forge

  #107 opened 4 years ago by moorepants
  3

• AO basis Overlap matrix is printed incorrectly via psi4numpy RHF_Hessian script.

  #106 opened 4 years ago by AlexB67
  11

• einsum can now use optimize=True without any issues

  #85 opened 5 years ago by schneiderfelipe
  2

• SAPT0_ROHF test failing

  #83 opened 5 years ago by kcpearce
  2

• Can you add some tutorials and examples about TDHF or TDDFT?

  #84 opened 5 years ago by taipinghu
  1

• obtaining

  #80 opened 6 years ago by loriab
  0

• Why no more updates?

  #75 opened 6 years ago by rtransformation
  3

• Reference implementations not working with current Psi4 master

  #71 opened 6 years ago by berquist
  2

• SCF Gradients for DF JK types

  #61 opened 6 years ago by dgasmith
  0

• Mint release before publication

  #46 opened 7 years ago by dgasmith
  3

• Reference Implementation Citations

  #9 opened 7 years ago by dgasmith
  10

• Missing documentation inside EOM-CCSD

  #45 opened 7 years ago by jdmcclain47
  5

• Conda installation instructions

  #10 opened 8 years ago by dgasmith
  0

• Continuous Integration & testing for PRs

  #18 opened 8 years ago by dsirianni
  3

• not optimal use of einsum

  #1 opened 10 years ago by Konjkov
  2