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本帖最后由 BinWang 于 2025-12-31 09:47 编辑
各位老师！
大家好！
我利用AVAS出现了波函数收敛不到最稳定的电子态的情况，即使我用已经收敛好的波函数读进去，也出现了这个情况，我的输入文件如下：
! X2C X2C-TZVPall UHF TightSCF UNO UCO # 第1行：计算指令
%pal # 第2行：并行设置
nprocs 16 # 第3行
end # 第4行：正确闭合%pal
%maxcore 6000 # 第5行：单行指令（无end！）
%scf # 第6行：SCF参数块
MOInp "stable.gbw" # 读入收敛好的波函数
Guess MORead
UHFNO true
avas
tol 0.25
system
shell 5, 5, 5, 5, 5
l 2, 2, 2, 2, 2
m_l 0, 1, -1, 2, -2
center 0, 0, 0, 0, 0
end
system
center 6, 8, 20, 25, 67, 75, 63
type pz, pz, pz, pz, pz, pz, pz
end
system
center 82
type pz
end
end
end # 第8行：闭合%scf
%cpcm smd true
SMDsolvent "water"
end
%basis # 第12行：基组设置
NewGTO Ir "X2C-TZVPall" end # 第13行
end # 第14行
*xyzfile 1 3 geo.xyz # 第15行：分子坐标文件
AVAS输出文件中出现如下警告：
INITIAL GUESS: Atomic Valence Active space (AVAS)
-------------------------------------------------
WARNING: NEL and NORB in CASSCF ... END input block will be ignored!!!
AVAS threshold : 0.250000
AVAS minimal basis set : ANO-RCC
AVAS list : Shell | 5 2 0> at atom 0 (system 0, type AVAS)
: Shell | 5 2 1> at atom 0 (system 0, type AVAS)
: Shell | 5 2 -1> at atom 0 (system 0, type AVAS)
: Shell | 5 2 2> at atom 0 (system 0, type AVAS)
: Shell | 5 2 -2> at atom 0 (system 0, type AVAS)
: Shell | 2 1 0> at atom 6 (system 1, type pz)
: Shell | 2 1 1> at atom 6 (system 1, type pz)
: Shell | 2 1 -1> at atom 6 (system 1, type pz)
: Shell | 2 1 0> at atom 8 (system 1, type pz)
: Shell | 2 1 1> at atom 8 (system 1, type pz)
: Shell | 2 1 -1> at atom 8 (system 1, type pz)
: Shell | 2 1 0> at atom 20 (system 1, type pz)
: Shell | 2 1 1> at atom 20 (system 1, type pz)
: Shell | 2 1 -1> at atom 20 (system 1, type pz)
: Shell | 2 1 0> at atom 25 (system 1, type pz)
: Shell | 2 1 1> at atom 25 (system 1, type pz)
: Shell | 2 1 -1> at atom 25 (system 1, type pz)
: Shell | 2 1 0> at atom 67 (system 1, type pz)
: Shell | 2 1 1> at atom 67 (system 1, type pz)
: Shell | 2 1 -1> at atom 67 (system 1, type pz)
: Shell | 2 1 0> at atom 75 (system 1, type pz)
: Shell | 2 1 1> at atom 75 (system 1, type pz)
: Shell | 2 1 -1> at atom 75 (system 1, type pz)
: Shell | 2 1 0> at atom 63 (system 1, type pz)
: Shell | 2 1 1> at atom 63 (system 1, type pz)
: Shell | 2 1 -1> at atom 63 (system 1, type pz)
: Shell | 2 1 0> at atom 82 (system 2, type pz)
: Shell | 2 1 1> at atom 82 (system 2, type pz)
: Shell | 2 1 -1> at atom 82 (system 2, type pz)
AVAS P matrix eigen values:
MO 220 ( Occupied) : 0.535938
MO 221 ( Occupied) : 0.655462
MO 222 ( Occupied) : 0.958935
MO 223 ( Occupied) : 0.989071
MO 224 ( Occupied) : 0.991159
MO 225 ( Virtual) : 0.464015
MO 226 ( Virtual) : 0.344490
MO 227 ( Virtual) : (0.040979)
MO 228 ( Virtual) : (0.010849)
MO 229 ( Virtual) : (0.008765)
MO 218 ( Occupied) : (0.001017)
MO 219 ( Occupied) : (0.002789)
MO 220 ( Occupied) : (0.004670)
MO 221 ( Occupied) : 0.972945
MO 222 ( Occupied) : 0.986592
MO 223 ( Occupied) : 0.992162
MO 224 ( Occupied) : 0.997137
MO 225 ( Virtual) : 0.998951
MO 226 ( Virtual) : 0.997185
MO 227 ( Virtual) : 0.995303
MO 228 ( Virtual) : (0.027040)
MO 229 ( Virtual) : (0.013393)
MO 230 ( Virtual) : (0.007822)
MO 231 ( Virtual) : (0.002845)
MO 224 ( Occupied) : 0.926411
MO 225 ( Virtual) : (0.073499)
AVAS WARNING: There have been less electron holes selected then Multiplicity - 1 !
AVAS HINTs: (1) Please check your multiplicty!
(2) You may better start AVAS from pre-converged DFT orbitals (!MOREAD)!
(3) You may check the AVAS selection threshold %scf avas tol 0.25? end end!
AVAS electrons : 20
AVAS orbitals : 15
------------------
INITIAL GUESS DONE ( 6.0 sec)
------------------
AVAS guess detected : Skipping initial frozencore check.
**** ENERGY FILE WAS UPDATED (Diradical.en.tmp) ****
Finished Guess after 15.4 sec
Maximum memory used throughout the entire GUESS-calculation: 432.5 MB
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发表于 Post on 2025-12-31 09:47:31
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