C++量化编程projects（Denial Crawford）

comchemyu

最近开始学习量化编程，在论坛这里学了很多。

无意间发现了Denial Crawford大牛的一个网站，专门练习用C和C++学习量化编程。分享给大家，也请志同道合的朋友们一起来完成这些projects吧。

网址：http://sirius.chem.vt.edu/wiki/doku.php?id=crawdad:programming

Quantum Chemistry Programming Projects
Programming Project #1: Molecular geometry/rotational constant analysis.
Programming Project #2: Harmonic vibrational analysis.
Programming Project #3: The Hartree-Fock self-consistent field (SCF) procedure.
Programming Project #4: The second-order Moller-Plesset perturbation (MP2) energy.
Programming Project #5: The coupled cluster singles and doubles (CCSD) energy.
Programming Project #6: A perturbative triples correction to CCSD [CCSD(T)].
Programming Project #7: Connecting your code to PSI.
Programming Project #8: DIIS extrapolation for the SCF procedure.
Programming Project #9: Using symmetry in the SCF procedure.
Programming Project #10: DIIS extrapolation for solving the CC amplitude equations.
Programming Project #11: An “out of core” SCF procedure.
Programming Project #12: Excited Electronic States: CIS and TDHF/RPA
Programming Project #13: The Davidson-Liu Algorithm: CIS
Programming Project #14: Excited Electronic States: EOM-CCSD (In Preparation)

Some Future Projects
SCF Analytic Energy Gradients
MP2 Analytic Energy Gradients
Integral-direct SCF
Response properties: Hartree-Fock dipole-polarizabilities
Response properties: CCSD dipole-polarizabilities
Local MP2

wangxubo

标题Daniel拼错了,今天想找这个帖子结果一直没搜到,最后搜量化编程才搜到

Warm_Cloud

bnulk 发表于 2018-8-15 16:08
行动迅速啊。

我写了快两年半了。

bnulk

Warm_Cloud 发表于 2018-8-15 10:35
我还差13和14

行动迅速啊。

Warm_Cloud

我还差13和14

comchemyu

也完成了第一个project C++写的。很粗糙。

bnulk

刚完成Programming Project #1，不过是用C#写的。