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40 Open 61 Closed
40 Open 61 Closed
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Issues list

NOCI seg fault with a moderately large matrix
#143 opened May 6, 2025 by fsmoncadaa
NOCI memory leaking
#142 opened May 6, 2025 by fsmoncadaa
@fsmoncadaa
Integrate lowdin with BSE app for getting basis set enhancement New feature or request
#141 opened Apr 30, 2025 by jacharrym
Add a variable to remove QDO potential in CI/NOCI calculations
#140 opened Apr 29, 2025 by fsmoncadaa
@fsmoncadaa
NOCI with DIRECT integrals not working
#139 opened Apr 2, 2025 by fsmoncadaa
@fsmoncadaa
Create a build folder
#136 opened Apr 1, 2025 by fsmoncadaa
clean orbital localizer module
#135 opened Apr 1, 2025 by fsmoncadaa
@fsmoncadaa
Add jadamilu repository enhancement New feature or request
#132 opened Mar 29, 2025 by jacharrym
@jacharrym
Recompile libint2 with higher angular momentum
#127 opened Mar 24, 2025 by fsmoncadaa
@fsmoncadaa
spin contamination and spin populations enhancement New feature or request
#125 opened Mar 18, 2025 by fsmoncadaa
@fsmoncadaa
2
New guess option for nuclei and positrons
#119 opened Mar 12, 2025 by fsmoncadaa
@fsmoncadaa
Cache workflows and save test outputs
#118 opened Mar 12, 2025 by fsmoncadaa
@fsmoncadaa
Effect of two-particles integrals screening tolerance factor bug Something isn't working
#112 opened Dec 28, 2024 by jacharrym
@jacharrym
Bring back Auxiliary DFT
#111 opened Dec 17, 2024 by fsmoncadaa
@fsmoncadaa
Simplify the calculations with an external polarization potential fix the mess
#108 opened Dec 4, 2024 by jacharrym
@jacharrym
1
Update NOCI manual help wanted Extra attention is needed
#101 opened Nov 20, 2024 by fsmoncadaa
@fsmoncadaa
Add tests for OMP parallelization enhancement New feature or request
#99 opened Nov 20, 2024 by fsmoncadaa
@fsmoncadaa
Improve omp integral transformation C enhancement New feature or request
#94 opened Oct 3, 2024 by jacharrym
@jacharrym
Fix the single vs double integer precision mess in the code fix the mess help wanted Extra attention is needed
#93 opened Sep 17, 2024 by jacharrym
@jacharrym
Improve printing of PT3 terms enhancement New feature or request fix the mess help wanted Extra attention is needed
#88 opened Aug 28, 2024 by fsmoncadaa
SCF Bug bug Something isn't working
#84 opened Aug 6, 2024 by jacharrym
@jacharrym
3
Diagonal born oppenheimer correction enhancement New feature or request
#75 opened Feb 29, 2024 by fsmoncadaa
Positron annihilation lifetimes enhancement New feature or request help wanted Extra attention is needed
#74 opened Feb 29, 2024 by fsmoncadaa
Fix DIIS bug Something isn't working enhancement New feature or request
#73 opened Feb 29, 2024 by fsmoncadaa
Natural orbitals for MP2 enhancement New feature or request
#72 opened Feb 29, 2024 by fsmoncadaa
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