[molpro-user] Installing MRCC
wangm9 at cardiff.ac.uk
Fri Oct 2 09:59:18 BST 2009
To get MRCC working with serial molpro, please ensure that the MRCC
binaries appear in PATH when running Molpro, that is setting
in your .bashrc file or somewhere else.
Lorenzo Lodi wrote:
> I am trying to install MRCC with molpro 2009 on a Linux system.
> I followed the instructions in molpro's manual, namely:
> 0) I installed molpro and ran the big test suite with "make test". No
> problems here.
> 1) I uncompressed mrcc.tar.gz in ./molpro2009.1/mrcc and run a "make".
> Again, no problems.
> 2) I went to ./molpro2009.1/testjobs and tried to "make mrcctest". This
> in fact didn't work ("nothing to do" error) because of the dummy MRCC
> test outputs created when molpro was first installed. I then deleted
> them by
> rm *mrcc*out
> rm *mrcc*xml
> and then run "make mrcctest". All the test jobs ran fine.
> 3) I then tried to manually run an input file which makes use of MRCC
> (e.g., one of the test runs). I didn't do a "make install" for molpro so
> I usually point directly to the executable; but if I try
> ./molpro2009.1/bin/molpro < h2o_mrcc.input
> when MRCC should be called I get the message:
> Module MRCC not available
> What should I set to have molpro using MRCC?
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> Molpro-user at molpro.net
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