| 查看: 269 | 回复: 2 | |||
| 当前主题已经存档。 | |||
[交流]
[求助]CCSD(T)1111出错
|
|||
|
第一次采用CCSD（T）计算，计算AY，输入的键长是使用B3LYP优化出来的键长值，出现了1111错误。不知怎么修改 AL采用6-311++G（2DF），Y用自定义基组 输入文件为 #ccsd(t)/genecp opt(tight) scf(tight) freq int=ultrafine AlY 0 1 Al Y 1 r r=2.8996 Al 0 6-311++g(2df) **** Y 0 S 8 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 S 8 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 S 8 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 S 1 1.00 0.27415000E-01 0.10000000E+01 P 7 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 P 7 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 P 7 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 P 1 1.00 0.30640000E-01 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 F 1 1.00 0.20280000E+00 0.10000000E+01 **** Y 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 输出文件 Not enough memory in GToLag: JobTyp=3 LenV= 6047542 NeedRS= 100 LenG= 4186 MaxRS= -359 short by 2041632 words. Error termination via Lnk1e in f:\G03W\l1111.exe at Wed Apr 23 21:14:17 2008. Job cpu time: 0 days 0 hours 14 minutes 54.0 seconds. File lengths (MBytes): RWF= 534 Int= 0 D2E= 0 Chk= 1 Scr= 1 难道是没最够空间？ [ Last edited by su571 on 2008-4-24 at 10:39 ] |
回复此楼» 猜你喜欢
关于引力延迟下双星系统角动量不守恒的疑惑---求高手解答！
已经有10人回复
-
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？
已经有2人回复
-
物理化学论文润色/翻译怎么收费?
已经有277人回复
-
半透性容器进行高湿或者低湿研究
已经有0人回复
-
Chemical Bonding at Surfaces and Interfaces,最经典的一本表面上化学相互作用教材
已经有0人回复
-
诚邀有志之士加入江苏大学环境学院合成生物学课题组！(长期接收学硕专硕、硕博连读)
已经有16人回复
-
一志愿南大理论与计算化学方向（070300）342分，求调剂
已经有1人回复
-
欢迎化学、化工、物理、材料、或计算机背景的考研咨询
已经有0人回复
-
调剂招生
已经有7人回复
-
河南理工大学化工学院招收调剂生啦！
已经有1人回复
2楼2008-04-24 13:40:09
3楼2008-04-24 14:51:27
