How to do BCCD(T) computation in NWChem?


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Gets Around
Hi Anup,

It looks like you are trying the first input example in this part of the wiki: http://nwchemgit.github.io/index.php/Release65:TCE#State-Specific_Multireference_Coupled_Clu...

Is that right?

You built with MRCC_METHODS enabled so I am not sure what the problem is. I was able to run that example with a recently compiled 6.5 build. I compiled it just as shown in the last post of this thread: http://nwchemgit.github.io/Special_AWCforum/st/id1401/HOWTO%3A_compiling_nwchem-6....

If you type "which nwchem" in the shell, is the NWChem found on your path the same one you just compiled with MRCC support?