dft inpana: non-integral # of electrons ? 0

From NWChem

Viewed 1574 times, With a total of 1 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 28
Posts 31
When I carried out QM/MM simulation using NWCHEM 6.0. The following error message disappeared. How can I solve this problem?

 Caching 1-el integrals
------------------------------------------------------------------------
dft_inpana: non-integral # of electrons ? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
61: task qmmm dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------


The input file is as follow:

echo

start 1YEI

memory total 6000 Mb
permanent_dir ./perm
scratch_dir ./data

charge -2

prepare
read 1YEI_opt.rst
write 1YEI_opt_bak_1.rst
end

task prepare

basis
* library 6-31g*
end

driver
 maxiter 400
end

scf
singlet
rhf
maxiter 400
direct
print "parameters"
print "information"
print "convergence"
end

dft
xc m06-2x 
iterations 400
print "coulomb fit"
print "intermediate energy info"
print "intermediate evals"
end

md
system 1YEI_opt
sd 2000 init 0.01 min 1.0e-5 max 0.05
cutoff 1.0 qmmm 1.0
noshake solute
print step 1 extra
print energies 1
end

qmmm
region qmlink mm_solute solvent
method bfgs sd sd
maxiter 400 2000 2000
ncycles 60
density espfit
end

task qmmm dft optimize

prepare
read 1YEI_opt.rst
write 1YEI_opt_final_1.pdb
end

task prepare

  • Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Clicked A Few Times
Threads 2
Posts 43
You did not specify your QM region.
See http://www.nwchem-sw.org/index.php/Release61:Qmmm_preparation_basic


Forum >> NWChem's corner >> QMMM



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC