计算化学公社

标题: turbomole小白求助..关于芦丁的结构优化T T [打印本页]

作者
Author: chenjingyan 时间: 2024-4-16 10:16
标题: turbomole小白求助..关于芦丁的结构优化T T
按照文献<Journal of Molecular Liquids 359 (2022) 119266>的方法对芦丁结构使用Tmolex进行优化
使用的是BP86函数+DFT方法，基组用的defTZVP， M3+RI以及SCF为10^-6 Hartree
但是一直提示结构无法优化, 报错内容为
“OPTIMIZATION DID NOT CONVERGE WITHIN 401 CYCLES
Restarting it after checking the gradient norms
might be a good idea...”

即使将gradient norm从10^-3 改成10^-1 Hartree/Bohr 也不行
gradient norm从10^-3的Control 文件如下：

dim(fock,dens)=542442
natoms=73
nshell=507
nbf(CAO)=1040
dim(trafo[SAO<-->AO/CAO])=1126
rhfshells=1
$energy file=energy
$scfdump
$ricore 1000
$drvopt
cartesian  on
basis    off
global    off
hessian on
dipole    on
nuclear polarizability
$dipole from dscf
  x -0.78018853980272 y -4.44511626635375 z    1.06861124499211 a.u.
| dipole | = 11.7883362207  debye
$dft
functional b-p
gridsize m3
$subtitle
GEO,DFT/RI,B-P,charge 0,c1,def-TZVP,GEO_OPT
$scfiterlimit 30
$coord file=coord
$pointval    mo 164 fmt=plv
$jbas file=auxbasis
$thime 5
$scfconv 6
$charge from dscf
      0.000 (not to be modified here)
$optinfo file=optinfo
$scforbitalshift automatic=.1
$grad file=gradient
$optimize
internal on
redundant on
cartesian off
global off
$symmetry c1
$tmole
$actual step    dscf
$basis file=basis
$cosmo_out file=Rutin_GEO_TZVP_400C.cosmo
$scfmo file=mos
$title Rutin
$redundant file=coord
$atoms
o 7-8,15-16,19,27-29,36-43 \
jbas = o def-TZVP                   \
basis = o def-TZVP
h 44-73 \
jbas = h def-TZVP                   \
basis = h def-TZVP
c 1-6,9-14,17-18,20-26,30-35 \
jbas = c def-TZVP                   \
basis = c def-TZVP
$closed shells
a 1-160    (2.0)
$marij
$scfdamp    start=0.700 step=0.050 min=0.100
$operating system unix
$thize 0.10000000E-04
$scfintunit
unit=30    size=0       file=twoint
$scfdiis
$last SCF energy change = 0.31559466E-09

$orbital_max_rnorm 0.19281883701058E-07
$subenergy  Etot       E1                Ej             Ex                Ec                En
-2251.377617014 -13979.05526878    6551.400374945 -283.5934988067 -12.05217528575    5471.922950915
$end

欢迎光临计算化学公社 (http://bbs.keinsci.com/)