进行brokensym计算第一步正常收敛，第二步报DFT XC-Kernel错误 - 计算化学公社

! PWPB95 D4 def2-QZVPP def2/J def2-QZVPP/C RIJCOSX tightSCF noautostart miniprint NoTRAH
%maxcore 3000
%pal nprocs 36 end
%cpcm
smd true
SMDsolvent "THF"
end
%scf
brokensym 1,1
STABPerform true
STABRestartUHFifUnstable true
end

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------------------------------------------
BROKEN SYMMETRY MAGNETIC COUPLING ANALYSIS
------------------------------------------
S(High-Spin) = 1.0
<S**2>(High-Spin) = 2.0319
<S**2>(BrokenSym) = 1.1456
E(High-Spin) = -3053.275495 Eh
E(BrokenSym) = -3053.274959 Eh
E(High-Spin)-E(BrokenSym)= -0.0146 eV -117.505 cm**-1 (FERROMAGNETIC coupling)
---------------------------------------------------------
| Spin-Hamiltonian Analysis based on H(HDvV)= -2J*SA*SB |
------- -----------
| J(1) = 117.50 cm**-1 (from -(E[HS]-E[BS])/Smax**2) |
| J(2) = 58.75 cm**-1 (from -(E[HS]-E[BS])/(Smax*(Smax+1)) |
| J(3) = 132.58 cm**-1 (from -(E[HS]-E[BS])/(<S**2>HS-<S**2>BS)) |
-------------------------------------------------------------------------
J(1): (a) A.P. Ginsberg J. Am. Chem. Soc. 102 (1980), 111
(b) L. Noodleman J. Chem. Phys. 74 (1981), 5737
(c) L. Noodleman E.R. Davidson Chem. Phys. 109 (1986), 131
J(2) (d) A. Bencini D. Gatteschi J. Am. Chem. Soc. 108 (1980), 5763
J(3) (e) K. Yamaguchi Y. Takahara T. Fueno in: V.H. Smith (Ed.)
Applied Quantum Chemistry. Reidel, Dordrecht (1986), pp 155
(f) T.Soda et al. Chem. Phys. Lett., 319, (2000), 223
[file orca_tools/Tool-Numint/qcfxc.cpp, line 18404, Process 1]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 18404, Process 16]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 18404, Process 19]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 18404, Process 20]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 18404, Process 21]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 18404, Process 23]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 18404, Process 25]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!
[file orca_tools/Tool-Numint/qcfxc.cpp, line 18404, Process 1]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

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%chk=Ausingle.chk
%mem=160GB
%nprocshared=64
#p UPW91B95 gen nosymm int=nobasistransform IOp(3/76=1000005000,3/77=0000005000,3/78=0731007310) scrf(smd,solvent=THF) scf(xqc,maxcycle=500) guess=mix stable=opt
title
0 1
[坐标]
Co 0
def2TZVP
****
H C N O Cl 0
def2SVP
****
--Link1--
%chk=Ausingle.chk
%mem=160GB
%nprocshared=64
#p UPW91B95/def2QZVPP nosymm int=nobasistransform IOp(3/76=1000005000,3/77=0000005000,3/78=0731007310) scrf(smd,solvent=THF) scf(xqc,maxcycle=500) guess=read geom=allcheck

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SCF Done: E(UPW91+HF-B95) = -3041.46326651 A.U. after 46 cycles
NFock= 46 Conv=0.71D-09 -V/T= 2.0025
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 1.0290 S= 0.6309

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%pal nprocs 32 end
%maxcore 5000
! UKS PWPB95 D4 def2-QZVPP/C def2/J RIJCOSX defgrid3 TightSCF noTRAH
%cpcm
SMD True
SMDsolvent "THF"
end
%scf

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orca Ausingle_o.inp >Ausingle_o.out 2>&1 &

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----------------
TOTAL SCF ENERGY
----------------
Total Energy : -3053.27486598076666 Eh -83083.83300 eV

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---------------------------------------
MP2 TOTAL ENERGY: -3054.811441086 Eh
---------------------------------------
Maximum memory used throughout the entire MP2-calculation: 1307.9 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PWPB95 functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.065222859
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -3054.876663944671
------------------------- --------------------

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