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我使用turbomole进行非绝热耦合的计算,已经正常输出,escf.out、dscf.out、egrad.out文件,并且control中已经写入了cartesian nonadiabatic coupling vector部分,但是没有nacme.log文件的产生,请问各位老师如何产生nacme.log文件
下面是我control文件:
$title
$operating system unix
$symmetry c1
$redundant file=coord
$user-defined bonds file=coord
$coord file=coord
$optimize
internal on
redundant on
cartesian off
global off
basis off
$atoms
o 1-3 \
basis =o def2-SVP
n 4 \
basis =n def2-SVP
c 5-7,9,11,13-16,18,20,22-25,27,29,31-34 \
basis =c def2-SVP
h 8,10,12,17,19,21,26,28,30 \
basis =h def2-SVP
$basis file=basis
$rundimensions
dim(fock,dens)=88962
natoms=34
nshell=177
nbf(CAO)=420
dim(trafo[SAO<-->AO/CAO])=470
rhfshells=1
nbf(AO)=395
$scfmo file=mos
$closed shells
a 1-83 ( 2 )
$scfiterlimit 30
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$scfinstab rpas
$soes
a 3
$rpacor 2000
$denconv 1d-7
$nacme
$exopt 1
$dft
weight derivatives
functional b3-lyp
gridsize m4
$scfconv 8
$scfdamp start=0.700 step=0.050 min=0.050
$last step egrad
$last SCF energy change = -.50476956E-10
$charge from egrad
-0.000 (not to be modified here)
$dipole from egrad
x -0.01346135918220 y -0.16391803320585 z -0.16866649879921 a.u.
| dipole | = 0.5987933733 debye
$last excitation energy change= 0.76543902E-06
$orbital_max_rnorm 0.40802614055548E-06
$gsenergy= -1084.7549
$esenergy= -1084.6333
$couplingvector
# cartesian nonadiabatic coupling vector
-.13405897280998D-02 0.17498496828475D-02 0.24165796479830D-02
。。。。。
$esgrad
# cartesian derivatives of excited state energy gradient
xyz component
0.95350849571477D-02 0.30712131022248D-01 0.38762163110401D-01
-.12117638474176D-01 0.10175741391388D-01 -.21715124630260D-01
。。。。
$end
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