请问各位老师，在用ORCA计算荧光发射时，可以同时进行S1和T1激发态的优化吗，我在这里计算时出错了，请问各位这个错误是什么意思，是输入文件哪里不对吗？谢谢大家
输入文件
! B3LYP D3 def2-TZVP def2/J RIJCOSX tightSCF opt noautostart miniprint nopop
%maxcore 6000
%pal nprocs 3 end
%tddft
nroots 1
dosoc true
TDA false
printlevel 3
end
* xyz 0 1
C -1.14979763 1.19702083 -1.35581781
H -0.78657339 0.16988112 -1.35580928
H -0.78662769 1.71054483 -0.46626743
H -0.78665046 1.71051265 -2.24539722
H -2.23925171 1.19704146 -1.35580929
*
输出文件结尾
Eigenvalues of the transformed Hamiltonian in au**2:
0 -0.000635
1 0.037430
2 0.047173
[file orca_tools/Tool-Linalg/qcrpasolv.cpp, line 785, Process 0]: Rebuilding of the RPA subspace failed because there are no old eigenvectors, aborting
[file orca_tools/Tool-Linalg/qcrpasolv.cpp, line 785, Process 2]: Rebuilding of the RPA subspace failed because there are no old eigenvectors, aborting
[file orca_tools/Tool-Linalg/qcrpasolv.cpp, line 785, Process 1]: Rebuilding of the RPA subspace failed because there are no old eigenvectors, aborting
job aborted:
[ranks] message
[0-2] process exited without calling finalize
---- error analysis -----
[0-2] on PC201901101018
D:\study\Orca686\Orca\orca_cis_mpi.exe ended prematurely and may have crashed. exit code 78
---- error analysis -----
ORCA finished by error termination in CIS
Calling Command: mpiexec -np 3 D:\study\Orca686\Orca\orca_cis_mpi.exe 111S1T1opt.cisinp.tmp 111S1T1opt
[file orca_tools/qcmsg.cpp, line 465]:
.... aborting the run