psi4/psi4

Issues

• Potential Energy Curves of the CF molecule

  #3181 opened 4 days ago by santotic
  5

• psi4 1.9.1 is currently incompatible with `main` version of libint (2.9.0)

  #3144 opened 4 days ago by Andrew-S-Rosen
  5

• optimization using solvent model

  #3178 opened 7 days ago by debarati-Atomic
  0

• CPU and memory in MRCC interface

  #3165 opened a month ago by susilehtola
  2

• option to freeze all rotatable bonds during geometry optimization [feature request]

  #3170 opened 20 days ago by UnixJunkie
  0

• Docs: Add note to use psi4.core.clean after calculations

  #3164 opened a month ago by KB1RD
  0

• WB97M-D3BJ total XC analytical gradient is not zero (almost 0.2 kcal/mol/A) and different from the numerical gradient

  #3161 opened 2 months ago by njzjz
  4

• MRCC interface is not working

  #3159 opened 2 months ago by susilehtola
  9

• Floating point division by zero when running SAPT with H+ as a compound

  #3156 opened 2 months ago by dspoel
  3

• X2C analytic gradients removed?

  #3151 opened 2 months ago by chrinide
  4

• Psi4 Test Failing

  #3154 opened 2 months ago by Sulstice
  1

• Using external potential in python broken in case of Angstrom units

  #3147 opened 3 months ago by timostrunk
  0

• Memory leak when returning wfn in 1.8.1

  #3146 opened 3 months ago by bismuthadams1
  1

• SAPT(DFT) might forget about freezing core

  #3141 opened 3 months ago by konpat
  0

• MBIS core and valence charges

  #3140 opened 3 months ago by JoshRackers
  0

• Strange MBIS charges for molecules with Iodine when using DDX and def2-TZVPPD basis

  #3135 opened 4 months ago by jthorton
  4

• Potential bug in sad.cc: definition of pseudo-orbitals

  #3137 opened 4 months ago by susilehtola
  1

• Gallium Excitations

  #3134 opened 4 months ago by Sulstice
  0

• Linking BrianQC with PSI4 on Windows

  #3132 opened 4 months ago by MarcMignolet
  1

• psi4 fails when conda installed in symlinked directory

  #3126 opened 4 months ago by chrisiacovella
  4

• Calculation runs without molecule set

  #3115 opened 4 months ago by susilehtola
  2

• How to specifiy response properties in qcschema jobs

  #3129 opened 4 months ago by jthorton
  0

• Density fiiting question

  #3124 opened 5 months ago by hypefolder
  3

• Frequency Calculations Are Slow or Time Consuming

  #3125 opened 5 months ago by Sulstice
  4

• DDX_SOLVENT_EPSILON ignored over DDX_SOLVENT

  #3119 opened 5 months ago by bismuthadams1
  3

• CUHF as a reference

  #3120 opened 5 months ago by susilehtola
  1

• CUHF as a reference

  #3121 opened 5 months ago by susilehtola
  2

• Excited State Optimization

  #3106 opened 6 months ago by Sulstice
  3

• doesn't work

  #3109 opened 6 months ago by 33MarGomez
  8

• how to brack down the dual descriptor results from cubprop() into atom level?

  #3108 opened 6 months ago by rflai
  0

• Many tests fail: 143 failed, 576 warnings, 282 errors

  #3099 opened 6 months ago by yurivict
  3

• The 'unexpected indent' error in some samples

  #3100 opened 6 months ago by yurivict
  0

• CASSCF calculation on hydrogen molecule fails

  #3096 opened 6 months ago by susilehtola
  1

• Psi4 fails to configure

  #3092 opened 6 months ago by susilehtola
  3

• Installing Optional Plugins for Psi4

  #3094 opened 6 months ago by Chikakoyanagida
  4

• Plugin example broken

  #3093 opened 6 months ago by susilehtola
  1

• Make Psi4 installable via pip

  #3091 opened 6 months ago by jasondbiggs
  1

• MBIS_VOLUME_RATIOS behaviour

  #3085 opened 6 months ago by q-posev
  2

• `psi4` installed via `conda` fails to run when installed in symlinked directory

  #3084 opened 6 months ago by dotsdl
  1

• DETCI: incorrect roots and diagonalizer inconsistencies

  #3083 opened 7 months ago by bgpeyton
  0

• Erying Equation and Enthalpy of Activation

  #3077 opened 7 months ago by Sulstice
  2

• DF with Kállay's trick

  #3075 opened 7 months ago by susilehtola
  0

• print_trajectory no longer works

  #3074 opened 7 months ago by duerrsimon
  1

• Multithreading in MintsHelper

  #3071 opened 7 months ago by ftsong22
  1

• SAPT and ECP and Windows

  #3072 opened 7 months ago by loriab
  0

• Restarting DFT calculation from DF electron density

  #3070 opened 7 months ago by ftsong22
  3

• PSIO_ERROR:

  #3069 opened 7 months ago by luisakaermer
  2

• error in wfn.tofile while calculating hessian

  #3068 opened 7 months ago by wszs
  4

• BSE installs in the wrong place

  #3067 opened 7 months ago by susilehtola
  1

• Second Decimal Place Errors in ECP Analytic Gradients

  #3066 opened 7 months ago by leeping
  3