| 5:42:03 PM PDT - Tue, Aug 26th 2014 |
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Quote:Mernst Aug 19th 7:17 pmThere 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.
Hi,
I have attempted to compile this version of nwchem, but it seems to not work if USE_MPI is not set, and when I set USE_MPI="n" in environment variables, it fails to compile with this message:
checking whether a simple C MPI program compiles... no
configure: error: in `/home/cmjohns6/Nwchem-dev.revision25890-src.2014-07-18/src/tools/build':
configure: error: could not compile simple C MPI program
See `config.log' for more details
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1
I need to compile nwchem without MPI since my python script utilizes MPI to run in parallel many different nwchem calculations. Is this possible? I have defined the following environment variables when trying to compile:
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=SOCKETS
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export NWCHEM_MODULES=qm
export IPCCSD=y
export EACCSD=y
Thank you,
-Cole
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