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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

5.8 MB

Downloads

7

Status  Completed
Checksum (MD5) 17b455d8716f3322e5c7acaeb9533901
Checksum (SHA-1) ecd66f83bffa0ac12b5d8ab8e194d39ce5935d71
Checksum (SHA-256) c1e9f9de87198e716022c04d5551926654027932193f8552fecdd79109775356
Checksum (SHA-512) e58eb4dde1b2486c174f9e6b0eef785bad590febad4d4b03ad151298779151bc89…
GPG Signature
GPG Fingerprint c0a114330029b468b1146f70c334efcb2c4f9be3
Distribution debian/buster - Debian - 10 (Buster)
Storage Region  Dublin, Ireland
Type  Binary (contains binaries and binary artifacts)
Uploaded At 1 year ago
Uploaded By alex-borro
Slug Id psi4_121-2_armhfdeb-tpsb
Unique Id RAlUAMj4d1CN
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 17.3 MB
Maintainer Debichem Team <debichem-devel@lists.alioth.debian.org>
Priority optional
Section science
pkg psi4_1.2.1-2_armhf.deb 7
5.8 MB
md5 sha1 sha256 sha512
Package Contents (psi4_1.2.1-2_armhf.deb)
Loading...

This package has 201 files/directories.

Dependencies

21

Checksum (md5)

bf54b300630b1f8a307789607cb6ad11

Depends
libblas.so.3
Depends
libblas3
Depends
libc6 >=2.4
Depends
libchemps2-3 >=1.8.7
Depends
libgcc1 >=1:3.5
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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|Latest version of 'psi4' @ Cloudsmith|
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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) / armhf and may only work for that configuration.
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