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 Open-Source ultimaker ultimaker (Ultimaker) / debian-backup Project
A certifiably-awesome open-source package repository curated by Ultimaker, hosted by Cloudsmith.
Note: Packages in this repository are licensed as GNU General Public License v3.0 or later (dependencies may be licensed differently).

Debian logo psi4  1:1.2.1-2

One-liner (summary)

Quantum Chemical Program Suite

Description

PSI4 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques. PSI4 is the parallelized successor of PSI3 and includes many state-of-the-art theoretical methods.

It can compute energies, gradients and hessians for the following methods: * Restricted Hartree-Fock (RHF)

It can compute energies and gradients for the following methods: * Restricted, unrestricted and general restricted open shell Hartree-Fock (RHF/ROHF) * Restricted, unrestricted and general restricted open shell Densitry-Functional Theory, including density-fitting (DF-DFT) * Density Cumulant Functional Theory (DCFT) * Density-fitted Moeller-Plesset perturbation theory (DF-MP2) * Density-fitted Orbital-Optimized MP2 theory (DF-OMP2) * (Orbital-Optimized) MP3 theory (OMP3/MP3) * Coupled-cluster singles doubles (CCSD) * Density-fitted coupled-cluster singles doubles (DF-CCSD) and with perturbative triples (DF-CCSD(T)) * Second-order approximate coupled-cluster singles doubles (CC2) * Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)

Additionally, it can compute energies for the following methods: * Spin-component scaled MP2 theory (SCS-MP2) * Fourth order Moeller-Plesset perturbation theory (MP4) * Density-fitted symmetry-adapted perturbation theory (DF-SAPT) * Density-fitted complete active space SCF (DF-CASSCF) * Configuration-interaction singles doubles (CISD) * Full configuration-interaction (FCI) * Closed-shell Density-fitted coupled-cluster singles doubles (DF-CCSD) * Closed-shell Density-fitted Coupled-cluster singles doubles with perturbative triples (DF-CCSD(T)) * Second/third-order approximate coupled-cluster singles doubles (CC2/CC3) * Mukherjee Multireference coupled-cluster singles doubles theory (mk-MRCCSD) * Mukherjee Multireference coupled-cluster singles doubles with perturbative triples theory (mk-MRCCSD(T)) * Second order algebraic-diagrammatic construction theory (ADC(2)) * Quadratic configuration interaction singles doubles (QCISD) * Quadratic configuration interaction singles doubles with perturbative triples (QCISD(T)) * Density Matrix Renormalization Group SCF (DMRG-SCF), CASPT2 (DMRG-CASPT2) and CI (DMRG-CI)

Further features include: * Flexible, modular and customizable input format via python * Excited state calculations with the EOM-CC2/CC3, EOM-CCSD, ADC(2), MRCI and mk-MRCC methods * Utilization of molecular point-group symmetry to increase efficiency * Internal coordinate geometry optimizer * Harmonic frequencies calculations (via finite differences) * Potential surface scans * Counterpoise correction * One-electron properties like dipole/quadrupole moments, transition dipole moments, natural orbitals occupations or electrostatic potential * Composite methods like complete basis set extrapolation or G2/G3 * Scalar-relativistic corrections via two-component approach (X2C)

License

Unknown

Size

5.4 MB

Downloads

6

Status  Completed
Checksum (MD5) 67d855a5402b6143630a1cf84ff930e7
Checksum (SHA-1) 67b1b25b12183f8b266bf77357b087b3a6b8c3be
Checksum (SHA-256) a4340b3733c17c0f57617274a4af925eb779e871e57f13fc69e59d8025a2f320
Checksum (SHA-512) 34db0a9c12549395ab0b31f6c1ed3ed0ca95d1050f39d2c9229899a55e2a851b4e…
GPG Signature
GPG Fingerprint c0a114330029b468b1146f70c334efcb2c4f9be3
Distribution debian/buster - Debian - 10 (Buster)
Storage Region  Dublin, Ireland
Type  Binary (contains binaries and binary artifacts)
Uploaded At 11 months, 1 week ago
Uploaded By alex-borro
Slug Id psi4_121-2_arm64deb-rkms
Unique Id 9Cj8cisEVYS1
Version (Raw) 1:1.2.1-2
Version (Parsed)
  • Epoch: 1
  • Major: 1
  • Minor: 2
  • Patch: 1
  • Pre (Str): (empty)
  • Pre (Num Array): 2
  • Type: SemVer (Compat)
  extended metadata
Homepage http://www.psicode.org/
Installed Size 23.1 MB
Maintainer Debichem Team <debichem-devel@lists.alioth.debian.org>
Priority optional
Section science
pkg psi4_1.2.1-2_arm64.deb 6
5.4 MB
md5 sha1 sha256 sha512
Package Contents (psi4_1.2.1-2_arm64.deb)
Loading...

This package has 201 files/directories.

Dependencies

21

Checksum (md5)

3d2c864754fed98a102ab98752f53412

Depends
libblas.so.3
Depends
libblas3
Depends
libc6 >=2.17
Depends
libchemps2-3 >=1.8.7
Depends
libgcc1 >=1:3.0
Depends
libgg1
Depends
libgomp1 >=4.9
Depends
libhdf5-103
Depends
libint1
Depends
liblapack.so.3
Depends
liblapack3
Depends
libstdc++6 >=6
Depends
libsz2
Depends
libxc5 >=3.0.0
Depends
psi4-data =1:1.2.1-2
Depends
python3-deepdiff
Depends
python3-networkx
Depends
python3-numpy
Depends
python3-pybind11
Depends
python3:any
Depends
zlib1g >=1:1.1.4

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These instructions assume you have setup the repository first (or read it).

To install/use psi4 @ version 1:1.2.1-2 ...

To install packages, you can quickly setup the repository automatically (recommended):

curl -1sLf \
  'https://dl.cloudsmith.io/public/ultimaker/debian-backup/setup.deb.sh' \
  | sudo -E bash

If you need to force a specific distribution, release/version, architecture, or component (if supported), you can also do that (e.g. if your system is compatible but not identical):

curl -1sLf \
  'https://dl.cloudsmith.io/public/ultimaker/debian-backup/setup.deb.sh' \
  | sudo -E distro=debian codename=buster arch=ARCH component=COMPONENT bash

or ... you can manually configure it yourself before installing packages:

apt-get install -y debian-keyring  # debian only
apt-get install -y debian-archive-keyring  # debian only
apt-get install -y apt-transport-https
# For Debian Stretch, Ubuntu 16.04 and later
keyring_location=/usr/share/keyrings/ultimaker-debian-backup-archive-keyring.gpg
# For Debian Jessie, Ubuntu 15.10 and earlier
keyring_location=/etc/apt/trusted.gpg.d/ultimaker-debian-backup.gpg
curl -1sLf 'https://dl.cloudsmith.io/public/ultimaker/debian-backup/gpg.C334EFCB2C4F9BE3.key' |  gpg --dearmor >> ${keyring_location}
curl -1sLf 'https://dl.cloudsmith.io/public/ultimaker/debian-backup/config.deb.txt?distro=debian&codename=buster&component=main' > /etc/apt/sources.list.d/ultimaker-debian-backup.list
sudo chmod 644 ${keyring_location}
sudo chmod 644 /etc/apt/sources.list.d/ultimaker-debian-backup.list
apt-get update
sudo apt-get install psi4=1:1.2.1-2
Warning: Note that this package is for Debian 10 (Buster) / arm64 and may only work for that configuration.
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