| 查看: 1675 | 回复: 10 | |||
| 【奖励】 本帖被评价4次，作者寒雨人生增加金币 3 个 | |||
[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
澳大利亚南昆士兰大学量子点课题组招收博士生
已经有0人回复
-
博士生招生, 材料模拟方向，University of South Carolina
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有140人回复
-
2027年博士申请或转博科研助理 求推荐
已经有1人回复
-
Tc数据拟合
已经有1人回复
-
氯化钠与有机磺酸分离
已经有0人回复
-
韩国釜山大学储能电池与功能材料实验室诚招博后（电池/电化学/器件制备/MOF合成）
已经有187人回复
-
祈福！
已经有79人回复
-
散金求好运
已经有25人回复
-
博士生招生, 材料模拟方向，University of South Carolina
已经有0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
3楼2012-06-02 00:25:12
4楼2012-06-02 06:12:38
5楼2012-06-02 08:59:35
6楼2012-06-02 18:03:19
8楼2012-06-03 08:17:03
9楼2012-06-03 23:40:42
10楼2012-06-04 06:25:41
|
高人，麻烦问一下，想用gms软件进行tddft计算激发态能量，输入文件如何编辑？ 下面附的是我的输入文件，老是报错，请问你有什么在gms用tddft计算三个最低激发态能量的输入文件 先谢了 $contrl scftyp=rhf dfttyp=lcblyp tddft=excite runtyp=gradient $end $system timlim=4 $end $tddft mult=1 nstate=3 iroot=1 $end $guess guess=huckel $end $basis gbasis=n311 ngauss=6 ndfunc=2 npfunc=2 diffsp=.T. $end $data tddft caculate 3 excited energy Cnv 4 C 0.00000000 0.00000000 0.00000000 N 0.00000000 0.00000000 1.36465500 C 1.15070384 0.00000000 2.11931925 N 2.30480736 -0.00008785 1.37140975 C 2.41547920 -0.00075299 -0.01959838 C 1.14870746 -0.00010037 -0.71535061 O 1.14512363 -0.00012552 3.34430053 O 3.52800075 -0.00142942 -0.54462968 H -0.88373480 -0.00105545 1.88079866 H 3.18067165 -0.00029975 1.90385985 H 1.14266525 -0.00021944 -1.80063679 H -0.98381852 -0.00005151 -0.46297083 O -1.71731238 -0.03257604 3.53522498 H -2.06391519 0.85534352 3.73545649 H -0.81643605 -0.02147590 3.91007894 O 6.00412401 -0.57153468 0.55339165 H 5.16432128 -0.37935761 0.08011370 H 6.58784663 0.17079297 0.31566955 $end |
11楼2013-03-29 10:12:42
简单回复
2012-06-01 22:07
回复
00003727楼
2012-06-02 21:38
回复
五星好评
