Skip to content

Issues: psi4/psi4

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

340 Open 916 Closed
340 Open 916 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Psi4 Doesn't Work w/ Python Multiprocessing (Fork)
#3189 opened Jul 2, 2024 by corinwagen
2
maybe missing "}"
#3185 opened Jun 20, 2024 by wszs
3
PSA: Psi4 and numpy v2
#3184 opened Jun 19, 2024 by loriab
1
Potential Energy Curves of the CF molecule
#3181 opened Jun 6, 2024 by santotic
14
optimization using solvent model
#3178 opened Jun 4, 2024 by debarati-Atomic
option to freeze all rotatable bonds during geometry optimization [feature request]
#3170 opened May 22, 2024 by UnixJunkie
CPU and memory in MRCC interface
#3165 opened May 7, 2024 by susilehtola
2
Docs: Add note to use psi4.core.clean after calculations
#3164 opened May 6, 2024 by KB1RD
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
4
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
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
1
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
ProTip! Exclude everything labeled bug with -label:bug.