Please enable JavaScript.
Coggle requires JavaScript to display documents.
OPTIMIZATION 最佳化＋頻率一起
當最佳化結束後 會直接計算 頻率
%PAL NPROCS 24 END
!UKS B3LYP…
OPTIMIZATION 最佳化＋頻率一起
當最佳化結束後 會直接計算 頻率%PAL NPROCS 24 END
!UKS B3LYP D3BJ 6-31G RIJCOSX NORMALSCF LooseOpt Freq VerySlowConv
%maxcore 1900
%scf
MaxIter 2500
end
%geom
Constraints
{C 101 C}
{C 193 C}
{C 116 C}
END
END
Frequency Calculation%PAL NPROCS 24 END
!UKS B3LYP 6-31G NORMALSCF Freq VerySlowConv RIJCOSX !UKS B3LYP 6-31G RIJCOSX NORMALSCF Freq VerySlowConv%maxcore 8000
%scf
MaxIter 2500
end
%geom
Constraints
{C 101 C}
{C 193 C}
{C 116 C}
END
END
-
-
Energy (BS1)
Energy (BS2)
E(BS2+Solvent)
-
-
ERROR
-
-
[file orca_main/mainchk.cpp, line 2458]: Error (ORCA_MAIN): ... aborting the run
-
-
RELAXED SURFACE SCAN%PAL NPROCS 24 END
!UKS B3LYP 6-31G RIJCOSX NORMALSCF LooseOpt Freq VerySlowConv%maxcore 8000
%scf
MaxIter 2500
end
%geom
Constraints
{C 101 C}
{C 193 C}
{C 116 C}
END
scan
B 208 219 = 2.00961, 1.05, 20所有number減一＊＊＊＊＊＊＊＊＊＊＊＊＊＊
END
END
TS
-
SCAN+SearchTS+abord after reach highest energy+TS optimization (!ScanTS)
! UKS B3LYP SV(P) TightSCF SlowConv
! ScanTS # perform a relaxed surface scan and TS
optimization in one calculation
%geom scan B 1 0 = 2.0, 1.0, 15 end end
-
-
-
-
-
-
-
-
com
-
-
-
-
-
-
-
$ -pe smp.pe 16 ### set number of cores, remove line for 1 core
-
-