ET model for help
Clicked A Few Times
11:57:20 PM PDT - Wed, Mar 12th 2014
Hello, everyone. Now I use the ET model to calculate the electronic coupling, but I do not be successful. The most confused me is the VECTORS direction. How to get the vectors to calculate the Vab. Who can give me an example? When I do it , I get a erro like that: et_calc: movecs_read_header failed:Received an Error in Communication.


 Thank you .

Forum Vet
9:54:13 AM PDT - Fri, Mar 14th 2014
Please post your input file

Clicked A Few Times
6:16:22 AM PDT - Sun, Mar 16th 2014
echo
start et

title "tio2-et"

memory 1000 mb


geometry hole1
symmetry c1
O 6.123783356 6.122936372 9.22745665
O 7.993755956 7.993770073 12.34706155
Ti 6.980861190 6.980197718 10.73192463
Ti 4.709954313 9.412483394 15.436910853
H 6.693703587 11.315591558 14.790501774
H 2.928241627 10.733757204 10.819216323
end

geometry hole2
symmetry c1
O 10.849886842 10.849308070 12.349413846
O 6.129514619 10.820482360 15.419879874
Ti 7.173493720 6.943170375 13.89290767
Ti 4.626992171 9.489276665 15.50870212
H 8.387955576 8.441095629 16.146310733
H 3.845074308 10.212188107 9.821939021
end

basis
O library 6-31G

H library 6-31G
Ti library cc-pvdz
end


set geometry hole1
scf
uhf; vectors atomic output hole1.mo
end
task scf


set geometry hole2
scf;uhf;vectors atomic output hole2.mo;end
task scf

unset scf:*
scf;uhf; end

et
vectors reactants hole1.mo
vectors products hole2.mo
end
task scf et

Clicked A Few Times
6:30:05 AM PDT - Sun, Mar 16th 2014
Actually, in my geometry hole1 and hole2 there are 52 atoms, I delete some for short. They are all with a charge, I used the charged atomic density guess. I have another problems when runing the nwchem. The out put are some "et.aoints.01, et.aoints.02........et.aoints.15". They are very large, each of it about 7G and I do not know the role of them. How can I set in the input file so they will vanish. I only need the output file. Thank you very much.

Forum Vet
8:48:10 AM PDT - Mon, Mar 17th 2014
direct SCF
add "direct" to the scf options and the big aoints files will vanish


set geometry hole1

scf
  uhf; vectors atomic output hole1.mo
  direct
end

task scf

Clicked A Few Times
5:06:21 PM PDT - Mon, Mar 17th 2014
Quote:Edoapra Mar 17th 8:48 am
add "direct" to the scf options and the big aoints files will vanish


set geometry hole1

scf
  uhf; vectors atomic output hole1.mo
  direct
end

task scf


Thank you very much


Forum >> NWChem's corner >> General Topics