| 查看: 1388 | 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
招贤纳博（已结束）
已经有29人回复
-
表征测试机构后台私聊我
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有232人回复
-
需要一个圆偏振光诱导化学反应，请问使用圆偏振光作为光源，应该需要哪些设备搭建
已经有0人回复
-
Coordination Chemistry Reviews
已经有1人回复
-
请问现在还有电池材料方向的博导招人吗
已经有4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: +457 - QC强帖: 12
- 应助: 86 (初中生)
- 金币: 12719.4
- 散金: 27307
- 红花: 300
- 帖子: 4663
- 在线: 925.3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