1 Pull request opened by 1 person

• Fix EMBPOT Functionality in SCF and Add EMBPOT Gradients

  #3239 opened Nov 1, 2024

4 Issues opened by 3 people

• `MBIS_VOLUME_RATIOS` fails with custom basis set

  #3240 opened Nov 1, 2024

• Default to RHF for singlets and UHF for everything else

  #3238 opened Oct 30, 2024

• Change default to use_libxc = True

  #3237 opened Oct 30, 2024

• [feature request] Stability analysis for XC functionals

  #3236 opened Oct 28, 2024

7 Unresolved conversations

Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.

• Memory Leak in Psi4API

  #3207 commented on Oct 28, 2024 • 0 new comments

• Reboot - Density Screening Refactor Part 2: Implementation of shell_significant()

  #3098 commented on Oct 28, 2024 • 0 new comments

• SCF_COSX_GUESS: COSX->DirectJK/LinK JK build

  #3158 commented on Oct 28, 2024 • 0 new comments

• SAPT0-D4M

  #3172 commented on Oct 29, 2024 • 0 new comments

• memdf in saptdft

  #3173 commented on Oct 29, 2024 • 0 new comments

• MBIS valence charges

  #3226 commented on Nov 1, 2024 • 0 new comments

• SAPT(DFT) auto compute GRAC

  #3232 commented on Oct 29, 2024 • 0 new comments