non-scf calculation

[Pradeep Bhetwal]

Hi,

Is it possible to do a non-self consistent calculation in NWCHEM? I want to do dft a calculation (non-scf) using wave function from another calculation (scf). Thank you!

Pradeep

[Edoardo Aprà]

https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html#noscf-non-self-consistent-calculations

[Pradeep Bhetwal]

Thank you so much Edoardo. One more question , can we do DFT@CCSD calculation?

[Edoardo Aprà]

https://nwchemgit.github.io/TCE.html#hf-scf-or-dft-the-reference-wave-function

[Pradeep Bhetwal]

Thank you your reply. 

I meant to ask if we can do a non-scf dft at the ccsd wavefunction?

Thanks!

Pradeep

[Tanvir ur Rahman Chowdhury]

Hello Pradeep,

If you want to do a non-self consistent DFT followed by a CCSD calculation then use the following:

dft

... # your code

noscf

end

tce

dft

ccsd

end

task tce energy

If you want to do it the other way around; that is - CCSD computation followed by a non-self consistent DFT then I am drawing a blank. Maybe Edoardo can help with that.

Thanks.

[Edoardo Aprà]

I have  recently (yesterday) committed some new source code to the NWChem repository that allow to start the DFT module from a CCSD density.

The input syntax is the following

...
tce
  ccsd
  densmat
end task

tce energy

dft 

 xc pbe0

 densmat
 noscf
end

task dft

[Pradeep Bhetwal]

Hi Edoardo thank you for the new source code . I have problem installing it however older version was successfully installed. I used the bash installer as below:

#!/bin/bash
export NWCHEM_MODULES="all"

export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"

export USE_NOIO=TRUE
export LIB_DEFINES=-DDFLT_TOT_MEM=16777216

export FC="gfortran"
export CC="gcc"
export CXX="g++"

export BLASOPT="-lopenblas -lrt"
export LAPACK_LIB=$BLASOPT
export BLAS_SIZE=4


unset USE_INTERNALBLAS
unset BLASLIB

cd $NWCHEM_TOP/src
make realclean -i
make nwchem_config
make >& make.log

Can you help me or suggest me how shall I proceed?

Thank you

[Edoardo Aprà]

Do you have docker installed on the computers you are using? An option would be to use the NWChem docker images