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NWChem Version 7.2.3 Release Notes | ||
================================== | ||
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NWChem is now available on Github at | ||
https://github.com/nwchemgit/nwchem | ||
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User Manual available from the NWChem website | ||
https://nwchemgit.github.io | ||
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NWChem 7.2.3 is released as open-source under the ECL 2.0 license. | ||
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NWChem 7.2.3 will be released with the latest Global Arrays Toolkit (v5.8.2). | ||
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The 7.2.3 release is a maintenance release containing fixes/enhancements for the NWChem 7.2.0 tree | ||
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The change log below is relative to the 7.2.2 code base. | ||
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NEW FUNCTIONALITY | ||
----- | ||
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N/A | ||
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BUG FIXES/ENHANCEMENTS | ||
----- | ||
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* added code to deal with elements up to Z=120 | ||
* added IMOM (Initial Maximum Overlap Method) | ||
* reworked makefile structure to compile with GNU make 4.4 | ||
* fixes for Python interfaces | ||
* avoid need of USE_MPI for make clean | ||
* compiler updates | ||
* bug fix for VEM in TDDFT | ||
* updates for IBO and Pipek-Mezey localization | ||
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GITHUB ISSUES ADDRESSED | ||
---- | ||
* [Cosmo generates NaN when lineq=1](https://github.com/nwchemgit/nwchem/issues/990) | ||
* [dft-3d URL update](https://github.com/nwchemgit/nwchem/issues/962) | ||
* [x2c incompatible with cd fitting ](https://github.com/nwchemgit/nwchem/issues/931) | ||
* [wrong memory setup with floating point input ](https://github.com/nwchemgit/nwchem/issues/930) | ||
* [modelpotential input not processing bq elements](https://github.com/nwchemgit/nwchem/issues/926) | ||
* [memory printout cannot handle large memory sizes](https://github.com/nwchemgit/nwchem/issues/838) | ||
* [O(10^3) global arrays are created from the property code](https://github.com/nwchemgit/nwchem/issues/831) | ||
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