ORCA——T1优化报错

413

请教各位，我想用ORCA优化T1态，无奈总是报错，是咋回事？
输入：
! opt pbe lanl2dz angs PRINTBASIS autoaux
%tddft triplets true nroots=10 iroot=1 end
%maxcore 3000
%pal nprocs 28 end
%scf
MaxIter 512
end
%basis
NewGTO C "6-31G(d)" end #
DelECP C
NewGTO H "6-31G(d)" end #
DelECP H
end
* xyz   2   3

报错信息：
*****************************************************************

                         ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------

Reading the OPT-File                    .... done
Getting information on internals        .... done
Copying old internal coords+grads       .... done
Making the new internal coordinates     .... (new redundants).... done
Validating the new internal coordinates .... (new redundants).... done
Calculating the B-matrix                .... done
Calculating the G,G- and P matrices     .... done
Transforming gradient to internals      .... done
Projecting the internal gradient        .... done
Number of atoms                         .... 246
Number of internal coordinates          .... 1425
Current Energy                          .... -8330.254236557 Eh
Current gradient norm                   .... 508038527832178880.000000000 Eh/bohr
Maximum allowed component of the step   ....  0.300
Current trust radius                    ....  0.300
Evaluating the initial hessian          ....  (Almloef) done
Projecting the Hessian                  .... done
Forming the augmented Hessian           .... done
Diagonalizing the augmented Hessian     .... done
Last element of RFO vector              ....  0.707106781
Lowest eigenvalues of augmented Hessian:
-425054671544626112.000000000 -122.650525808 -108.387400728 -26.534876093 -22.065794293
Length of the computed step             ....  1.000000000
Warning: the length of the step is outside the trust region - taking restricted step instead
The input lambda is                     .... -425054671544626112.000000
   iter:   1  x=        -inf  g=    0.000000 f(x)=     0.910000
   iter:   2  x=        -nan  g=    0.000000 f(x)=    -0.090000
   iter:   3  x=        -nan  g=        -nan f(x)=         -nan
......
   iter: 100  x=        -nan  g=        -nan f(x)=         -nan
[file orca_gstep/orca_gstep.cpp, line 732]: Error (ORCA_GSTEP): The lambda equations have not converged

ORCA finished by error termination in GSTEP
Calling Command: /public/home/users/orca_4.2.1/orca_4_2_1_linux_x86-64_shared_openmpi314/orca_gstep T1_opt.ginp.tmp
[file orca_tools/qcmsg.cpp, line 458]:
  .... aborting the run

*****************************************************************

sobereva

直接把自旋多重度设3用UKS优化就完了，完全没必要用TDDFT

413

sobereva 发表于 2020-8-12 07:22
直接把自旋多重度设3用UKS优化就完了，完全没必要用TDDFT

谢谢。我试下哈