| 7:17:44 PM PDT - Tue, Aug 19th 2014 |
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There is some fairly new code to calculate IP and EA at the EOM-CCSD level at least. It doesn't appear to be officially documented yet.
If you are feeling adventurous, get the latest snapshot: http://nwchemgit.github.io/download.php?f=Nwchem-dev.revision25890-src.2014-07-18.tar.gz
You will need to build NWChem with environment variables "IPCCSD=y" and "EACCSD=y" set to run these calculations.
Look at QA/tests/tce_eaccsd_ozone and QA/tests/tce_eaccsd_ozone for simple examples. They run fine on my laptop.
The source code is in src/tce/eaccsd/ and src/tce/ipccsd/ but is not especially rich in commentary.
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