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标题: Pt配合物ORCA与FCclasses3的ISC速率计算问题 [打印本页]

作者
Author: 声聚变 时间: 2026-3-18 15:48
标题: Pt配合物ORCA与FCclasses3的ISC速率计算问题
各位老师，求助Pt配合物ISC速率计算问题，应该如何解决
体系90原子S1,T1结构无虚频，SOC大概30cm-1，ORCA计算速率只有10的2次方数量级，严重偏小，同体系另两个分子计算得到的速率为8-10次方数量级
使用ORCA计算，尝试过增加NPOINTS，LINEW试过10,20,25,100,默认条件计算是负值，随着改变增加到2次方便不再有变化
inp文件
! ESD(ISC) noiter
%ESD
  ISCISHessian "N1-s1.hess"
  ISCFSHessian "N1-t1.hess"
  UseJ true
  Dele 1685.46
  SOCME 0.00013139
  Temp 77
  LINEW 25
  NPOINTS 1048576
end
* xyzfile 0 1 N1-t1.xyz

out文件
The calculated ISC rate constant is             1.144603e+02 s-1

换用FCclasses3计算，将ORCA得到的hess文件转换成fcc文件，运行fcclasses3 fcc.inp后出现报错

$$$
PROPERTY    = NR0  ; OPA/EMI/ECD/CPL/RR/TPA/MCD/IC
MODEL       = AH ; AS/ASF/AH/VG/VGF/VH
DE          = 0.2090
NR0_COUPL = 1.3139E-4 ; SOC
TEMP       = 298.15 ; (temperature in K)
BROADFUN    = GAU  ; GAU/LOR/VOI
HWHM       = 0.06 ; (broadening width in eV)
METHOD    = TD ; TI/TD
ROT       = 1 ; Rotate state 1
;VIBRATIONAL ANALYSIS
NORMALMODES  = COMPUTE ; COMPUTE/READ/IMPLICIT
COORDS    = CARTESIAN ; CARTESIAN/INTERNAL
;INPUT DATA FILES
STATE1_FILE  = N1-s1.fcc
STATE2_FILE  = N1-t1.fcc

报错信息
ERROR in diagonalization. (LAPACK error code: 269)

Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO

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