disable DFT parameter carryover

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Gets Around
Threads 27
Posts 51
How do I prevent DFT parameters carried over from job to job? I had b3lyp with assymptotic correction and that correction got carried over into the following job. Also, even though I specifically request singlets, it also for some reaosn calculates triplets

thanks

Jonas

  1. TDDFT asymptotically corrected B3LYP
DFT
XC B3LYP
CS00
grid fine
direct
END

TDDFT
RPA
NROOTS 20
SINGLET
CDSPECTRUM
END

TASK TDDFT ENERGY



  1. TDDFT b2plyp
dft
xc HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27
dftmp2 direct
direct
convergence energy 1e-8
iterations 100
grid fine
end

TDDFT
RPA
NROOTS 20
SINGLET
CDSPECTRUM
END

task tddft energy

             XC Information
--------------
Hartree-Fock (Exact) Exchange 0.530
Becke 1988 Exchange Functional 0.470
Lee-Yang-Parr Correlation Functional 0.730

CS with a Zhan-Nichols-Dixon shift

Forum Vet
Threads 9
Posts 1491
Jonas,
Are you trying to get these two different tasks within the same input file or in two separate files (but when the second file is used -- I am assuming -- you are performing a restart)?
Anyhow, the line that does the trick to remove the CS asymptotic shift is

unset dft:cs00
task tddft energy

A more generic (albeit dangerous) unset operation that erases all the DFT information is the following

unset "dft:*"
task tddft energy

Cheers, Edo

Gets Around
Threads 27
Posts 51
it's one job with many tasks, e.g. consecutively executed tddft taskas with different functionals. so if I included unset "dft:*" before b2plyp would that work? Also, why is calculating triplets when in my inputs I only have SINGLET keyword?

thanks

Jonas


  1. TDDFT asymptotically corrected B3LYP

DFT
XC B3LYP
CS00
grid fine
direct
END

TDDFT
RPA
NROOTS 20
SINGLET
CDSPECTRUM
END

TASK TDDFT ENERGY


unset "dft:*"

  1. TDDFT b2plyp

dft
xc HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27
dftmp2 direct
direct
convergence energy 1e-8
iterations 100
grid fine
end

Forum Vet
Threads 9
Posts 1491
Jonas,
1) In order to avoid triplet calculations, please use the notriplet keyword.
http://www.nwchem-sw.org/index.php/Release62:Excited-State_Calculations#TRIPLET_and_NOTRIP...
2) Here is an example of the unset "dft:*" usage
start jb

geometry 
 he 0 0 0
 he 0 0 2
 he 0 0 -2
 symmetry c2v
end

basis
* library 6-31++g**
end

DFT
 XC B3LYP
 CS00
 direct
END

TDDFT
 RPA
 NROOTS 1
 SINGLET
 notriplet
 CDSPECTRUM
END

TASK TDDFT ENERGY

unset "dft:*"

title "TDDFT b2plyp"

dft
 xc HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27
 dftmp2 direct
 direct
 convergence energy 1e-8
 iterations 100
end


TASK TDDFT ENERGY

Gets Around
Threads 27
Posts 51
much appreciated


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