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su571

应助: (幼儿园)
在线:
虫号: 451132

[交流] 【求助】增加iop(5/13=1)后,HF能有时有变化

　　最近对4D过渡族金属进行能量计算,部分元素不能计算收敛,有的则是不同多重度不能收敛,增加iop(5/13=1)后,一般都能收敛.但发现HF有时有点出入
以Tc－为例，分别取１，３，５，７多重度计算，增加iop(5/13=1)后，原本取１也可收敛．但取３时，未加iop(5/13=1)，ＨＦ＝－７５.２７４５２５７，增加后则为－７５.２７４５４５２．
不知是什么原因导致，此差异是否是允许范围内
输入文件为
%chk=Tc-.chk
%mem=35mw
% rwf=1, 200mw, 2, 200mw, 3, 200mw, 4, 100mw, 5, 100mw, 6, 100mw, 7, 100mw
%nosave

# bpw91/gen pseudo=read iop(5/13=1) scf(maxcyc=300,tight)
int=ultrafine
Tc-
-1 1
Tc

Tc 0
S 9 1.00
0.29293500E+02 0.66660000E-02
0.16682700E+02 -0.49734000E-01
0.10423500E+02 0.13155900E+00
0.30952600E+01 -0.52438200E+00
0.70797100E+00 0.78637900E+00
0.32256700E+00 0.46395800E+00
0.69085000E-01 0.20486000E-01
0.27415000E-01 -0.33670000E-02
0.29840000E+00 0.00000000E+00
S 9 1.00
0.29293500E+02 -0.13580000E-02
0.16682700E+02 0.12392000E-01
0.10423500E+02 -0.37572000E-01
0.30952600E+01 0.17410900E+00
0.70797100E+00 -0.33850900E+00
0.32256700E+00 -0.33541700E+00
0.69085000E-01 0.65814700E+00
0.27415000E-01 0.54051000E+00
0.29840000E+00 0.00000000E+00
S 9 1.00
0.29293500E+02 0.11242000E-01
0.16682700E+02 -0.57401000E-01
0.10423500E+02 0.11064800E+00
0.30952600E+01 -0.37694300E+00
0.70797100E+00 0.12026360E+01
0.32256700E+00 -0.48758200E+00
0.69085000E-01 -0.18636390E+01
0.27415000E-01 0.17964270E+01
0.29840000E+00 0.00000000E+00
S 1 1.00
0.27415000E-01 0.10000000E+01
S 1 1.00
0.29840000E+00 0.10000000E+01
P 8 1.00
0.90271500E+01 0.20396000E-01
0.40242700E+01 -0.15366200E+00
0.99067400E+00 0.43208200E+00
0.47279700E+00 0.49834800E+00
0.21973400E+00 0.19574200E+00
0.80088000E-01 0.14083000E-01
0.30640000E-01 0.60000000E-04
0.33270000E+00 0.00000000E+00
P 8 1.00
0.90271500E+01 -0.56190000E-02
0.40242700E+01 0.46511000E-01
0.99067400E+00 -0.14952700E+00
0.47279700E+00 -0.22433700E+00
0.21973400E+00 -0.11470000E-01
0.80088000E-01 0.63649700E+00
0.30640000E-01 0.47462500E+00
0.33270000E+00 0.00000000E+00
P 8 1.00
0.90271500E+01 0.11131000E-01
0.40242700E+01 -0.96301000E-01
0.99067400E+00 0.29868500E+00
0.47279700E+00 0.88921900E+00
0.21973400E+00 -0.14854780E+01
0.80088000E-01 -0.11311200E+00
0.30640000E-01 0.89298500E+00
0.33270000E+00 0.00000000E+00
P 1 1.00
0.30640000E-01 0.10000000E+01
P 1 1.00
0.33270000E+00 0.10000000E+01
D 6 1.00
0.43045000E+01 -0.43910000E-02
0.13201900E+01 0.11968200E+00
0.56140500E+00 0.29627400E+00
0.22670200E+00 0.39087300E+00
0.87949000E-01 0.35396100E+00
0.32305000E-01 0.15016200E+00
D 6 1.00
0.43045000E+01 0.44330000E-02
0.13201900E+01 -0.14991000E+00
0.56140500E+00 -0.37329300E+00
0.22670200E+00 -0.31298700E+00
0.87949000E-01 0.42189700E+00
0.32305000E-01 0.59366000E+00
D 1 1.00
0.32305000E-01 0.10000000E+01
D 1 1.00
0.98300000E+00 0.10000000E+01
F 1 1.00
0.84990000E+00 0.10000000E+01
F 1 1.00
0.20280000E+00 0.10000000E+01
****

Tc 0
ECP28MDF,4,28
G-Komponente
1
2 1.000000 0.000000
S-G
2
2 7.858275 135.134974
2 3.382128 15.411632
P-G
4
2 6.849791 29.251437
2 6.710092 58.508363
2 3.042159 3.780243
2 2.937330 7.676547
D-G
4
2 5.416315 11.849911
2 5.333416 17.778103
2 1.976212 2.062383
2 1.961111 3.075654
F-G
2
2 5.028590 -6.928078
2 5.005582 -9.155099

[ Last edited by lei0736 on 2008-3-16 at 21:16 ]

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