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标题: 计算基态氧分子MRCI不收敛 [打印本页]

作者
Author: Samson.W 时间: 2025-2-12 01:36
标题: 计算基态氧分子MRCI不收敛
各位老师好，

我在计算基态氧分子从1sigma_g的核心轨道上电离一个电子后形成的态的能量，我之前使用了two-step CASSCF方法成功计算出了这个核心激发态的能量，轨道信息保存在了2144.2文件中，我接下来想用MRCI优化一下我结果，为了避免MRCI收敛到同对称性的更低能量的价电子激发态，我使用了restrict限制了核心轨道的电子数目，可是我运行时发现这个MRCI的计算无法收敛到我作为初猜的2144.2轨道附近，老师们能帮我看看是为什么吗？万分感激！！！

这是我的input文件：
***,O2_122222211_1.205

print,orbitals,civector,basis

symmetry,x,y,z !use D2h symmetry
angstrom,
basis = aug-cc-pVQZ;
geometry={O;O1,O,r(i)}

len=[1.205]

i=0
do ir=1,#len
i=i+1
r(i)=len(ir)

rad=len(ir)

{hf;closed,0,0,0,0,0,0,0,0;wf,16,4,2;save,2100.2}
{multi;closed,0,0,0,0,0,0,0,0;occ,3,1,1,0,3,1,1,0;start,2100.2;wf,16,4,2;orbital,2140.2}

{multi;config;closed,0,0,0,0,0,0,0,0;occ,3,1,1,0,3,1,1,0;start,2140.2;freeze,1.1,1.5;wf,15,4,3;restrict,1,1,1.1;accuracy,econv=1.d-5;orbital,2141.2;}
{multi;config;closed,0,0,0,0,0,0,0,0;occ,3,1,1,0,3,1,1,0;start,2141.2;freeze,2.1,2.5,3.1,1.2,1.3,1.7,1.6;wf,15,4,3;restrict,1,1,1.1;accuracy,econv=1.d-5;orbital,2142.2;}
{multi;config;closed,0,0,0,0,0,0,0,0;occ,3,1,1,0,3,1,1,0;start,2142.2;freeze,1.1,1.5;wf,15,4,3;restrict,1,1,1.1;accuracy,econv=1.d-5;orbital,2143.2;}
{multi;config;closed,0,0,0,0,0,0,0,0;occ,3,1,1,0,3,1,1,0;start,2143.2;freeze,2.1,2.5,3.1,1.2,1.3,1.7,1.6;wf,15,4,3;restrict,1,1,1.1;accuracy,econv=1.d-5;orbital,2144.2;}

{mrci;closed,0,0,0,0,0,0,0,0;occ,3,1,1,0,3,1,1,0;orbit,2144.2;wf,15,4,3;restrict,1,1,1.1;OPTION,NSTATI=20,maxiti=5000;}

mrci(i)=energy
enddo

{table,r,mrci;
save,O2_122222211.dat}

---

然后报错信息是：
Number of p-space configurations:  20

NO CONVERGENCE IN REFERENCE CI AFTER*** ITERATIONS. DEMAX=  0.43D-06 VRMAX=  0.76D-07
PLEASE INCREASE MAXITI AND RETRY!

GLOBAL ERROR fehler on processor 0
0: fehler on processor 0                                        1 (0x1).
0: In mpi_utils.cpp [MPIGA_Error]: now exiting...

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