Gaussian官网

DFT

Basis Set

ORCA 6.0 Manual

泛函列表

自定义泛函

基组可用性

TDDFT

输入文件

钟老师的帖子

计算化学公社

思想家公社的门口

	Hartree	eV	kcal/mol	kJ/mol
1 Hartree	1	27.211386 eV	627.509 kcal/mol	2625.5 kJ/mol
1 eV	0.0367493 Eh	1	23.0605 kcal/mol	96.485 kJ/mol
1 kcal/mol	0.0015936 Eh	0.0433641 eV	1	4.184 kJ/mol
1 kJ/mol	0.0003800 Eh	0.0103643 eV	0.2390 kcal/mol	1

sudo mkdir -p /etc/docker
sudo tee /etc/docker/daemon.json <<-'EOF'
{
  "registry-mirrors": [
    "https://docker.hpcloud.cloud",
    "https://docker.m.daocloud.io",
    "https://docker.unsee.tech",
    "https://docker.1panel.live",
    "http://mirrors.ustc.edu.cn",
    "https://docker.chenby.cn",
    "http://mirror.azure.cn",
    "https://dockerpull.org",
    "https://dockerhub.icu",
    "https://hub.rat.dev"
  ]
}
EOF
sudo systemctl daemon-reload
sudo systemctl restart docker

Docker 镜像加速列表

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