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334 Open 913 Closed
334 Open 913 Closed
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Issues list

WB97M-D3BJ total XC analytical gradient is not zero (almost 0.2 kcal/mol/A) and different from the numerical gradient
#3161 opened Apr 24, 2024 by njzjz
4
Floating point division by zero when running SAPT with H+ as a compound
#3156 opened Apr 19, 2024 by dspoel
3
X2C analytic gradients removed?
#3151 opened Mar 30, 2024 by chrinide
4
Using external potential in python broken in case of Angstrom units
#3147 opened Mar 21, 2024 by timostrunk
1
Memory leak when returning wfn in 1.8.1
#3146 opened Mar 12, 2024 by bismuthadams1
1
psi4 1.9.1 is currently incompatible with main version of libint (2.9.0)
#3144 opened Mar 7, 2024 by Andrew-S-Rosen
4
MBIS core and valence charges
#3140 opened Feb 28, 2024 by JoshRackers
Potential bug in sad.cc: definition of pseudo-orbitals
#3137 opened Feb 24, 2024 by susilehtola
1
1
Strange MBIS charges for molecules with Iodine when using DDX and def2-TZVPPD basis
#3135 opened Feb 19, 2024 by jthorton
4
Gallium Excitations
#3134 opened Feb 19, 2024 by Sulstice
Linking BrianQC with PSI4 on Windows
#3132 opened Feb 10, 2024 by MarcMignolet
1
How to specifiy response properties in qcschema jobs
#3129 opened Jan 31, 2024 by jthorton
Frequency Calculations Are Slow or Time Consuming
#3125 opened Jan 23, 2024 by Sulstice
4
CUHF as a reference
#3120 opened Jan 9, 2024 by susilehtola
1
Excited State Optimization
#3106 opened Dec 13, 2023 by Sulstice
3
The 'unexpected indent' error in some samples
#3100 opened Dec 8, 2023 by yurivict
Many tests fail: 143 failed, 576 warnings, 282 errors
#3099 opened Dec 8, 2023 by yurivict
3
CASSCF calculation on hydrogen molecule fails
#3096 opened Dec 4, 2023 by susilehtola
1
Installing Optional Plugins for Psi4
#3094 opened Dec 1, 2023 by Chikakoyanagida
4
Make Psi4 installable via pip
#3091 opened Nov 30, 2023 by jasondbiggs
1
DETCI: incorrect roots and diagonalizer inconsistencies
#3083 opened Nov 21, 2023 by bgpeyton
Erying Equation and Enthalpy of Activation
#3077 opened Nov 15, 2023 by Sulstice
2
DF with Kállay's trick
#3075 opened Nov 13, 2023 by susilehtola
print_trajectory no longer works
#3074 opened Nov 10, 2023 by duerrsimon
1
SAPT and ECP and Windows correctness-error For issues where Psi4 gives answers that are wrong.
#3072 opened Nov 7, 2023 by loriab
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