Priroda

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最新版本: 
6.0
评分: 
3

简介  
由D. N. Laikov开发的从头计算和密度泛函程序。

功能  
1. 理论方法:
使用密度拟合的GGA-DFT
RI-DFT:使用单位分解积分近似的杂化DFT
TDDFT
RI-MP2
HF
CIS用于RHF和UHF
MP2用于RHF,UHF,和ROHF
MP3,MP4DQ,MP4SDQ,MP4SDTQ用于RHF
CCD和CCSD用于RHF和UHF
CCSD(T)
CCSDSD:线性响应CCSD计算激发能,用于RHF
标量相对论
计算激发态的特性

2. 原子核模型:
高斯有限核模型(默认用于四分量相对论理论)
点核模型(默认用于非相对论理论)

3. 其他:
结构优化
过渡态
势能面扫描
频率和热化学
偶极极化率
NMR化学位移
用MPI实现并行化,可用于共享内存和分布内存计算机
简单的显示程序xm