Input file for the DFT calculation is
title "A-T dimer"
echo
start at
memory total 10000 mb stack 9000 mb heap 100 mb global 900 mb noverify
echo
geometry "at" units angstroms noautosym nocenter noautoz
N -0.40954188 -0.94934311 0.00000000
C -1.63660831 -1.55942716 0.00000000
N -1.90163266 -2.87912830 0.00000000
C -0.74752258 -3.61165618 0.00000000
C 0.58125701 -3.12668555 0.00000000
C 0.73862323 -1.69715116 0.00000000
N -0.60888660 -5.00018611 0.00000000
C 0.76436016 -5.26961239 0.00000000
N 1.51635688 -4.17231765 0.00000000
N 1.94577801 -1.07553854 0.00000000
H -2.50698443 -0.84102108 0.00000000
H -1.39634054 -5.68625142 0.00000000
H 1.15569280 -6.31989332 0.00000000
H 2.80404900 -1.66924582 0.00000000
H 2.00685017 -0.01048033 0.00000000
N -0.36195071 1.84704583 0.00000000
C -1.62459170 2.45114445 0.00000000
N -1.57382337 3.86330433 0.00000000
C -0.37972337 4.59025829 0.00000000
C 0.84910055 3.97970073 0.00000000
C 0.88019664 2.49146263 0.00000000
O 1.95509324 1.83794061 0.00000000
O -2.69481591 1.82289603 0.00000000
C 2.18158402 4.70999678 0.00000000
H -0.36878337 0.74415905 0.00000000
H -2.50627834 4.33494136 0.00000000
H -0.49160533 5.70869938 0.00000000
H 2.79702259 4.42176642 0.90586101
H 2.04026147 5.83247569 0.00000000
H 2.79702259 4.42176642 -0.90586101
end
basis spherical
* library 6-31++G**
end
basis "cd basis"
* library "Ahlrichs Coulomb Fitting"
end
set geometry "at"
charge 0
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
odft
mult 1
vectors input atomic output "at.movecs"
convergence density 1d-8 ncydp 1000 damp 10
grid fine nodisk
maxiter 1000
end
set lindep:n_dep 0
task dft
|