NWChem Known Bugs in version 3.3 and version 3.3.1

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# NWChem Known Bugs in version 3.2 It is recommended that users use the defaults in NWChem. They have been set to provide maximum efficiency for most users. If you feel you must change one of the defaults, be aware that you are responsible for ensuring that the results are correct. Below is a list of the known bugs in NWChem 3.2. If you believe that you have found bugs that are not listed here, please send your bug report using the correct channel listed in the Reporting Problems with NWChem page. MP2 gradients Direct MP2 optimizations Texas integrals with high angular momentum and large exponents Message mismatch or job hanging start, restart, and continue in the title CCSD(T) energies are unstable on the IBMSP Open shell DFT gradients with some component of exact exchange
MP2 gradients: MP2 gradients are known to give wrong results. The fix is in version 3.2.1.
Direct MP2 optimizations: MP2 optimizations that are performed with the direct option can have problems with CPHF convergence. In this case, the user is advised to use the default options which is a semi-direct calculation.
Texas integrals with high angular momentum and large exponents: Integrals that are calculated using the Texas integral package can have errors when calculating integrals with high angular momentum and large exponents. This has shown up, for example, when the cc-pVTZ basis set has been used. The bug fix is due out in version 3.2.1, but in the meantime, the user is advised to add the following line into the input deck: set "int:cando_txs" logical false
Message mismatch or job hanging: These messages will occasionally be observed on NWMPP1 especially when running CCSD calculations. These are errors that happen sporadically and are being worked on. If you experience either of these problems, please send your bug report using the correct channel listed in the Reporting Problems with NWChem page. This will help us in the determination of the problem. Note that the message mismatch is generally found in the MPL version of NWChem on NWMPP1 and the job hanging is generally found in the LAPI version. If you experience a problem with one version, you might want to try the other version. On NWMPP1, the binaries are: /u/nwchem/bin/nwchem -> LAPI version /u/nwchem/bin/nwchem.mpl -> MPL version
start, restart, and continue in the title: When the words start, restart, and continue appear at the beginning of the title, NWChem erroneously picks them up when scanning for start, restart, and continue directives. The work around is to not use these words in the title.
CCSD(T) energies are unstable on the IBMSP: CCSD(T) energies are unstable on the IBMSP using either the LAPI or the MPL version. Error that the user will see are ga_mismatch or jobs that just hang. We are working with IBM to solve this problem.
Open shell DFT gradients with some component of exact exchange: Distributions of NWChem 3.2 and 3.2.1 prior to November 15 gave wrong DFT gradients for open shell systems if the functional contained some component of exact exchange. This has now been fixed in versions of NWChem 3.2.1 distributed after November 15. NWChem | Capabilities | Platforms | Download | User's Manual | Programmer's Manual | Release Notes | FAQ Known Bugs | Support | Tutorial | Contributors | Benchmarks | Search | Mol Sci. Soft. Group | Citation Contact: NWChem Support Updated: March 8, 2005