| 查看: 2060 | 回复: 12 | |||
| 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 | |||
chrinide木虫 (正式写手)
|
[交流]
【分享】GAMESS又更新版本了 已有7人参与
|
||
|
October 1, 2010: The EFP solvation program has been extended to TD-DFT gradients. The PCM solvation program has been extended to open shell MP2 gradients. The COSMO solvation program has been extensively revamped, and works for RHF, UHF, and ROHF references at the HF, DFT, and MP2 levels. Relativistic codes added are the Infinite Order Two Component tranformation for scalar effects, and the ability to generate the density matrix and properties for spin-orbit coupled states, along with a much wider range of Model Core Potential basis sets. TDDFT excitation energies can now use all available metaGGA functionals. The semi-empirical RM1 parameterization has been added. FMO changes include the EFMO method (a merger of EFP and FMO) and more accurate gradient calculation. A very efficient resolution of the identity approximation for RHF or UHF based MP2 calculations is added. A special program for integral evaluation and closed shell Fock matrix construction on GPUs is provided, and support for compilation under Windows. http://www.msg.chem.iastate.edu/gamess/versions.html |
回复此楼» 猜你喜欢
ELISA试验中不容忽视的细节盘点(二)
已经有0人回复
-
求助火焰封管的时候管子炸了
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有265人回复
-
细胞培养，这22个细节一定要注意！（一）
已经有0人回复
-
CSC访学博后项目获批，外方学校暂停合作该怎么办？
已经有51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
-
七嗪类物质合成求助
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
-
分子动力学模拟合作需求
已经有0人回复
green1986
木虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 6458.7
- 散金: 13
- 帖子: 254
- 在线: 215.7小时
- 虫号: 1153216
- 注册: 2010-11-22
- 性别: MM
- 专业: 材料物理化学
11楼2010-12-14 10:51:32
gougaozhan
至尊木虫 (职业作家)
busy
- 应助: 4 (幼儿园)
- 金币: 20611
- 散金: 131
- 红花: 7
- 沙发: 2
- 帖子: 4356
- 在线: 789.3小时
- 虫号: 1101209
- 注册: 2010-09-17
- 性别: GG
- 专业: 元素有机化学
2楼2010-10-27 22:21:16
3楼2010-10-30 22:08:13
4楼2010-10-31 20:50:06