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NaN is not detected when GNU compilers are used to compile NWChem

Status: Open.

#1210 In nwchemgit/nwchem;

· iswhy opened on Nov 24, 2025

USE_INTERNALBLAS conflicting with BUILD_OPENBLAS

bug

Status: Open.

#1207 In nwchemgit/nwchem;

· edoapra opened on Nov 20, 2025

water_pme QA test fails: Illegal input to pfft3d

bug

Status: Open.

#1196 In nwchemgit/nwchem;

· drew-parsons opened on Nov 3, 2025

Coupled cluster computation via MPI fails in nwchem 7.2.3 + global arrays 5.9.2

Status: Open.

#1174 In nwchemgit/nwchem;

· dipietrantonio opened on Oct 15, 2025

Bug in the input parser of nwxc functional

bug

unsupported

Status: Open.

#1073 In nwchemgit/nwchem;

· iswhy opened on Feb 1, 2025

performance of 1-e integral codes

Status: Open.

#1058 In nwchemgit/nwchem;

· jeffhammond opened on Dec 18, 2024

apply the transpose elimination trick to EOMCCSD

Status: Open.

#1036 In nwchemgit/nwchem;

· jeffhammond opened on Oct 27, 2024

VEM TDDFT optimizations fail after the first gradient

unsupported

Status: Open.

#1030 In nwchemgit/nwchem;

· edoapra opened on Oct 17, 2024

tce:readint does not seem to work for all cases

Status: Open.

#1028 In nwchemgit/nwchem;

· jeffhammond opened on Oct 15, 2024

property ; all ; end should not include invalid options

Status: Open.

#1017 In nwchemgit/nwchem;

· jeffhammond opened on Sep 7, 2024

xtb in NWCHEM_MODULES not recognized

Status: Open.

#1007 In nwchemgit/nwchem;

· jeffhammond opened on Aug 26, 2024

Inconsistency in naming convention of components of the quadrupole and octupole moments in TCE module

Status: Open.

#974 In nwchemgit/nwchem;

· Mith13 opened on May 31, 2024