| 查看: 1482 | 回复: 10 | ||
| 【奖励】 本帖被评价4次，作者寒雨人生增加金币 3 个 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[资源]
GAMESS-------2012.5.1-------- new version 已有3人参与
|
||
|
May 1, 2012: Technical improvements such as Z-vector solutions to the MCSCF response equation solver mean that state-averaged MCSCF gradients or NACME vectors are available, for CAS-SCF and ORMAS. The state-averaging weights may be dynamically adjusted. The multi-reference calculations (MCSCF, MRMP, and MRCI) are interfaced to the MPQC program to obtain PT2-R12 corrections. Valence Virtual Orbitals (for example, useful for starting MCSCF) are available for all elements to Xenon. The VVOs may also be used to speedup up charge-transfer in EFP2 calculations. The FMO program's fully analytic gradient can be used with EFP particles present. Changes to the DFT program include the availability of M11 functionals, and two photon absorption cross-sections during TD-DFT. The source code for the VB2000 valence bond program is now included, and compiled by default on some machines.  http://www.msg.ameslab.gov/gamess/versions.html |
回复此楼» 本帖已获得的红花（最新10朵）
ZDBWHZ» 猜你喜欢
智能微系统实验室-北京信息科技大学-2025年秋季入学博士招生
已经有5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270人回复
-
已知面上挂了，小学校实验方向无平台，感觉太难了
已经有26人回复
-
求助各位大佬，球球了，在这科萨头
已经有0人回复
-
七嗪类物质合成求助
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
-
招生材料与化工、环境科学调剂研究生
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- Janu particle! A new rising Star!
已经有16人回复
- 求助New journal of physics编辑回信
已经有6人回复
- 投了10天了还是New Submission ？
已经有8人回复
- Design Expert version-box-behnken
已经有6人回复
- 得了Newcastle的Offer，但要求我参加ELICOS program
已经有20人回复
- Annals of the New York Academy of Sciences怎么样
已经有4人回复
6楼2012-06-02 18:03:19
4楼2012-06-02 06:12:38
5楼2012-06-02 08:59:35
8楼2012-06-03 08:17:03
5