I was trying to calculate the coupling matrix element using the ET module in NWCHEM. My molecule is an anionic QTTFQ. This is the reference paper that I am using.
https://aip.scitation.org/doi/10.1063/1.2360263
But, in my output file,I get
Grid integrated density: 184.854207791224
Requested integration accuracy: 0.10E-05
nbf_ao .ne. nmo
nbf_ao .ne. nmo ............................. and in the ET module result, I get this-
Electron Transfer Coupling Energy |V(RP)| 5056.6297681583
*********** cm-1
*********** eV
3173085.746 kcal/mol
What is the problem in my script? I am attaching my input script here! Please give me suggestion!
echo
title "qttfq"
start qttfq
charge -1
geometry
symmetry
C 4.4234683946 0.1787487931 1.4661548013
C 5.6636597399 0.2362332161 0.6787636016
C 5.6636597399 0.2362332161 -0.6787636016
C 4.4234683946 0.1787487931 -1.4661548013
C 3.1864881004 0.1210401208 -0.6846075431
C 3.1864881004 0.1210401208 0.6846075431
H 6.5854830574 0.2795816919 1.2536825659
H 6.5854830574 0.2795816919 -1.2536825659
O 4.4245212617 0.1777408874 2.7121896910
O 4.4245212617 0.1777408874 -2.7121896910
S 1.6342545837 0.0406940893 1.5100877936
S 1.6342545837 0.0406940893 -1.5100877936
C 0.6723144709 0.0056765636 0.0000000000
C -0.6780084377 -0.0455873692 0.0000000000
S -1.6398864351 -0.0839738353 1.5100699887
S -1.6398864351 -0.0839738353 -1.5100699887
C -3.1939670002 -0.1066126940 0.6845994611
C -3.1939670002 -0.1066126940 -0.6845994611
C -4.4320984401 -0.1300374773 1.4661457082
C -5.6734606695 -0.1513146772 0.6787597740
C -5.6734606695 -0.1513146772 -0.6787597740
C -4.4320984401 -0.1300374773 -1.4661457082
O -4.4330528757 -0.1329005672 2.7121721451
O -4.4330528757 -0.1329005672 -2.7121721451
H -6.5961466117 -0.1679908347 1.2536712022
H -6.5961466117 -0.1679908347 -1.2536712022
end
basis
* library 6-31+G*
end
dft
direct
mult 2
odft
XC b3lyp
maxiter 400
convergence nolevelshifting
cdft 1 10 charge -1.0
cdft 11 26 charge 0.0
vectors output qttfq1.mo
end
task dft
dft
direct
mult 2
odft
XC b3lyp
maxiter 400
convergence nolevelshifting
cdft 17 26 charge -1.0
cdft 1 16 charge 0.0
vectors output qttfq2.mo
end
task dft
ET
vectors reactants qttfq1.mo
vectors products qttfq2.mo
END
task dft et
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