24小时热门版块排行榜

返回列表

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

xiaowandouer

木虫 (正式写手)

应助: 12 (小学生)
金币: 2019.8
散金: 90
红花: 2
帖子: 945
在线: 246.5小时
虫号: 446338
注册: 2007-10-29
专业: 理论和计算化学

[交流] 【求助】8核12GB内存的机器，MP2能算多大体系？（以基函数为准）已有10人参与

如题，恳请赐教。目前一个含S、O、C、H的体系，40个原子，单点貌似算不下去，老是这样就over了：

The electronic state of the initial guess is 2-A.
Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000
Requested convergence on RMS density matrix=1.00D-08 within 500 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.

回复此楼

» 猜你喜欢

光电子赋能·半导体创芯！已经有0人回复
浙江师范大学国家杰青杨启华教授团队招收2026年博士研究生已经有34人回复
物理化学论文润色/翻译怎么收费? 已经有71人回复
QE计算电声耦合的时候报错Error in routine lambda (100)wrong or too many modes 已经有2人回复
南通大学电气与自动化学院2026年优秀博士招聘公告已经有0人回复
国家级人才课题组招收2026年入学博士已经有2人回复
【陕西师范大学】催化化学方向招收2026年博士研究生1名（申请-考核）已经有4人回复
中国水产科学研究院黄海水产研究所博士后科研工作站2026年博士后招收公告已经有0人回复
大连海事大学国家级人才团队2026年博士研究生招生启事（氢能）已经有10人回复
国家级人才课题组招收2026年入学博士已经有5人回复

1楼 2010-12-28 09:44:00

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

xiaowandouer

木虫 (正式写手)

应助: 12 (小学生)
金币: 2019.8
散金: 90
红花: 2
帖子: 945
在线: 246.5小时
虫号: 446338
注册: 2007-10-29
专业: 理论和计算化学

mscic能给我们这些没用过G4的虫子扫扫盲么？

以下是自己搜的关于G4的介绍，贴出来跟大家一起学习：
Gaussian-4 (G4) Theory

Gaussian-4 theory1 is the fourth in a series of Gx methods for calculation of molecular energies. It is a composite technique in which a sequence of well-defined ab initio molecular orbital calculations is performed to arrive at a total energy of a given molecular species. Geometries are determined using B3LYP density functional theory with the 6-31G(2df,p) basis set [6-31G(2fg) for third-row nontransition metal elements). Zero-point energies are also calculated with this basis set. Correlation level calculations are done using Moller-Plesset perturbation theory up to fourth-order and with coupled cluster theory. Large basis sets, including multiple sets of polarization functions, are used in the correlation calculations. Three basis sets that are used in G4 theory are available on this web site. These are the G3LargeXP basis used in the MP2(FU) step and two basis sets (quadrupole-zeta and quintuple-zeta) used for extrapolation to the Hartree-Fock limit. The latter two are derived from correlation consistent basis sets.

The G4 theory has been assessed on the G3/05 test set2. It has 454 energies including enthalpies of formation, ionization potentials, electron affinities, proton affinities, and hydrogen bond energies. The comprehensive set includes the energies in the original G2 test set, the G2/97 test set, and the G3/99 test set. contains 302 entries.

Basis sets for single point energy calculations: G3LargeXP, HFQZ, HF5Z

Basis set for K,Ca,Ga-Kr for B3LYP geometry optimizations: 6-31G(2fg)

G5/03 test set: G4 total energies

G5/03 test set: G4 deviations with experiment

[ Last edited by xiaowandouer on 2010-12-31 at 11:41 ]