How to do BCCD(T) computation in NWChem?

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Hi all,

Can anyone, please, tell me how to do BCCD(T) calculation in NWChem? I did not find any option in the documentation page.

Thank you,

Anup

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I don't think it is currently possible in NWChem. Only the undocumented and I-can't-figure-out-how-to-build-it Lucia code contains any reference to Brueckner orbitals. If you need free software that can do these computations you might try Psi4: http://sirius.chem.vt.edu/psi4manual/latest/cc.html

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Thank you Mernst! That means treatment of singlet organic biradical intermediates in the NWChem is not at all easy going. Meanwhile I tried to to apply broken symmetry approach and getting the exact solution of BS-DFT is also very difficult. In gaussian or psi4 life is very much simpler for the cases of biradicals.

  • Karol Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The Bruckner orbital based CCD(T) approach is not available in NWChem.
For singlet organic biradicals you may want to use NWChem implementations of the
multi-reference CC methods (Brilloiun-Wigner/Mukherjee). For biradicals these methods
works pretty good and are not that expensive - usually 2 active electrons in 2 active orbitals
provide a reasonable model space.
Best,
Karol

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Thank you Karol for your response. I tried one test run for bwccsd but I found the following error:

Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O cc-pvdz 6 14 3s2p1d
H cc-pvdz 3 5 2s1p


------------------------------------------------------------------------
tce_input: unknown directive 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
21: bwccsd
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------



Following is my compilation script. Please tell me what modification is needed.

  1. !/bin/bash

export NWCHEM_TOP=/home/gh404/Nwchem-6.5
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export LARGE_FILES=TRUE
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/cm/shared/apps/openmpi/intel/64/1.6.5
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
export NWCHEM_MODULES="all drdy"
export MRCC_METHODS=y

cd src
  1. make realclean &>make.log
make nwchem_config
export FC=ifort
export F77=ifort
export CC=icc
make


Thank you in advance.

Anup

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Hi Anup,

It looks like you are trying the first input example in this part of the wiki: http://www.nwchem-sw.org/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://www.nwchem-sw.org/index.php/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?

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Hi Mernst,

yeah, it was the first example. As your suggestion I looked on your installation script and I modified my script little bit.

After compilation I tried both the first and second example but both of them are showing same error. Then according your suggestion I typed "which nwchem" and I got the following:

which: no nwchem in (/cm/shared/apps/openmpi/intel/64/1.6.5/bin:/cm/shared/apps/intel/13.1/composer_xe_2013_sp1.0.080/mkl/bin/intel64:/cm/shared/apps/intel/13.1/composer_xe_2013_sp1.0.080/mkl/bin:/cm/shared/apps/slurm/2.5.7/sbin:/cm/shared/apps/slurm/2.5.7/bin:/home/gh404/bin:/usr/local/bin:/usr/bin:/bin:/usr/bin/X11:/usr/X11R6/bin:/usr/games:/usr/lib64/jvm/jre/bin:/usr/lib/mit/bin:/usr/lib/mit/sbin:/sbin:/usr/sbin:/opt/dell/srvadmin/bin:.:/cm/shared/apps/intel/13.1/bin)

Now, please suggest me how to solve the problem.

Thank you.

Anup

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If nwchem is not found on your path, are you supplying an absolute path when you run it? What do you actually type in the shell to run a calculation?

My suspicion is that somehow the machine may be invoking a different version of NWChem that was not compiled with MRCC support, instead of the MRCC-enabled version that you just compiled. That would explain why the bwccsd directive is not understood by the NWChem program that is running.

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Quote:Mernst Sep 12th 1:15 am
I don't think it is currently possible in NWChem. Only the undocumented and I-can't-figure-out-how-to-build-it Lucia code contains any reference to Brueckner orbitals. If you need free software that can do these computations you might try Psi4: http://sirius.chem.vt.edu/psi4manual/latest/cc.html


CFOUR is another free (as in beer, not GPL) code that supports Bruekner CC methods.


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