CCSDTLR Not Compiled Error in Example ccsdt polar small.nw

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Forum Vet

4:03:20 PM PDT - Wed, Oct 8th 2014

I added "export CCSDTLR=y" and recompiled nwchem6.5, but got the same error message.
This time I cannot detected any warning in the compilation!
Could you please explain this to me ?
I cannot find CCSDTLR in the manual.
Thanks.

In order to recompile with CCSDTLR included, you have to choices

1) recompile the tce directory from scratch, i.e.


cd $NWCHEM_TOP/src/tce
make clean
make CCSDTLR=y
cd ..
make link

2) recompile only the CCSDTLR bits. Unfortunately, this does not automatically kicks in if you define CCSDTLR=y.
You have to execute the following commands, instead:


cd $NWCHEM_TOP/src/tce
touch `grep -l CCSDTLR *.* */*.*`
make CCSDTLR=y
cd ..
make link