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标题: 请问turbomole如何产生nacme.log文件 [打印本页]

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Author: 哪有这么脆弱 时间: 2020-8-8 20:01
标题: 请问turbomole如何产生nacme.log文件
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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