| 查看: 1404 | 回复: 4 | |||
[求助]
THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE.
|
|
算能量分解，怎么老是这个错误， THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE. THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS 7.081188E-06 THERE ARE 1 EIGENVALUES LESS THAN QMTTOL= 1.00E-05 EIGENVECTORS BELOW -QMTTOL- ARE DROPPED FROM THE MO SPACE, IN ORDER TO ELIMINATE THE APPROXIMATE LINEAR DEPENDENCE. THIS WILL MOST LIKELY CHANGE THE ENERGY ON THE ORDER OF TENS OF MICROHARTREES, DEPENDING ON THE NUMBER OF ORBITALS REMOVED. THE VALUE OF QMTTOL CAN BE CHANGED IN $CONTRL: JOBS WITH EIGENVALUES BELOW 1.0E-07 PROBABLY WON'T CONVERGE. EIGENVALUES BETWEEN 1.0E-07 AND 1.0E-06 MAY REQUIRE LOOSENING OF THE DENSITY CRITERION (CONV IN $SCF), MORE ACCURATE INTEGRAL EVALUATION (ICUT=11 IN $CONTRL), MORE ACCURATE DIRECT SCF FOCK MATRIX CONSTRUCTION (FDIFF=.FALSE. IN $SCF), OR CHANGING THE SCF CONVERGER (DIIS=.TRUE. IN $SCF). NO $VEC INPUT FOUND - STOP EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Apr 1 18:16:20 2012 5094020 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 77.27% DDI Process 0: error code 911 ddikick.x: application process 0 quit unexpectedly. ddikick.x: Fatal error detected. The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc. ddikick.x will now clean up all processes, and exit... ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). |
回复此楼» 猜你喜欢
085404（计算机技术）293分 希望调剂到材料相关专业
已经有0人回复
-
汕头大学化学招调剂，相关内容如下。
已经有4人回复
-
物理化学论文润色/翻译怎么收费?
已经有72人回复
-
大湾区大学（筹）刘天辉课题组招收博士生（与中山大学物理学院联合培养）
已经有16人回复
-
PbS量子点如何确定浓度
已经有11人回复
-
大湾区大学刘天辉课题组招收2026级博士生（与中山大学物理学院联合培养）
已经有22人回复
-
PbS量子点紫外吸收
已经有0人回复
-
比利时鲁汶大学与国家留学基金委共同资助博士研究生CSC-KU Leuven PhD Scholarship
已经有0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
-
伦敦大学学院Benjamin Moss博士招收人工智能、原位光谱、催化相关26年博士生
已经有11人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 川大2012考博作文“the benefits of volunteering”
已经有23人回复
- 给各位虫友提供一本好书：《the advantures of tom sowyer》！【转载】
已经有13人回复
- 帮忙修改这句简单的英语 The results by those two methods are close to each other
已经有3人回复
- 末日危途《The Road》：Cormac McCarthy （亚马逊原版英文畅销书）
已经有43人回复
- Justify the time
已经有4人回复
- all the moderators are not online
已经有20人回复
- 机械设计手册(27版)-美版-MachinerysHandbook27thEdition【转载】
已经有56人回复
- the Properties of Gases and Liquids
已经有55人回复
- Computational Chemistry Using An PC
已经有9人回复
- 【求助】文献中DMol计算参数如何设置
已经有7人回复
- 【求助】the basis set superposition errors (BSSE)是什么意思？
已经有3人回复
- 求翻译 一小段话 谢谢
已经有3人回复
beefly
专家顾问 (职业作家)
地沟油冶炼专家
-
专家经验: +458 - QC强帖: 12
- 应助: 88 (初中生)
- 金币: 12841.4
- 散金: 27307
- 红花: 300
- 帖子: 4667
- 在线: 925.7小时
- 虫号: 408372
- 注册: 2007-06-21
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 计算模拟
2楼2012-04-03 11:17:45
3楼2012-04-05 10:05:06
4楼2012-04-05 10:40:30
5楼2012-04-05 16:21:44