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psi4
1:1.2.1-2
One-liner (summary)
Description
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)
| 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 |
|
| Slug Id | psi4_121-2_arm64deb-rkms |
| Unique Id | 9Cj8cisEVYS1 |
| Version (Raw) | 1:1.2.1-2 |
| Version (Parsed) |
|
| 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 |
This package has 201 files/directories.
Dependencies
21
Checksum (md5)
3d2c864754fed98a102ab98752f53412
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Depends
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libblas.so.3 | |
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Depends
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libblas3 | |
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Depends
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libc6 | >=2.17 |
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Depends
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libchemps2-3 | >=1.8.7 |
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Depends
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libgcc1 | >=1:3.0 |
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Depends
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libgg1 | |
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Depends
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libgomp1 | >=4.9 |
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Depends
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libhdf5-103 | |
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Depends
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libint1 | |
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Depends
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liblapack.so.3 | |
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Depends
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liblapack3 | |
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Depends
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libstdc++6 | >=6 |
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Depends
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libsz2 | |
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Depends
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libxc5 | >=3.0.0 |
|
Depends
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psi4-data | =1:1.2.1-2 |
|
Depends
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python3-deepdiff | |
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Depends
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python3-networkx | |
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Depends
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python3-numpy | |
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Depends
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python3-pybind11 | |
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Depends
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python3:any | |
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Depends
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zlib1g | >=1:1.1.4 |
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|This version of 'psi4' @ Cloudsmith|
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<a href="https://cloudsmith.io/~ultimaker/repos/debian-backup/packages/detail/deb/psi4/1:1.2.1-2/a=arm64;xc=main;d=debian%252Fbuster;t=binary/"><img src="https://api.cloudsmith.com/v1/badges/version/ultimaker/debian-backup/deb/psi4/1:1.2.1-2/a=arm64;xc=main;d=debian%252Fbuster;t=binary/?render=true" alt="This version of 'psi4' @ Cloudsmith" /></a>
rendered as:
To embed the badge for the latest package version, use the following:
[](https://cloudsmith.io/~ultimaker/repos/debian-backup/packages/detail/deb/psi4/latest/a=arm64;xc=main;d=debian%252Fbuster;t=binary/)
|Latest version of 'psi4' @ Cloudsmith|
.. |Latest version of 'psi4' @ Cloudsmith| image:: https://api.cloudsmith.com/v1/badges/version/ultimaker/debian-backup/deb/psi4/latest/a=arm64;xc=main;d=debian%252Fbuster;t=binary/?render=true&show_latest=true
:target: https://cloudsmith.io/~ultimaker/repos/debian-backup/packages/detail/deb/psi4/latest/a=arm64;xc=main;d=debian%252Fbuster;t=binary/
image::https://api.cloudsmith.com/v1/badges/version/ultimaker/debian-backup/deb/psi4/latest/a=arm64;xc=main;d=debian%252Fbuster;t=binary/?render=true&show_latest=true[link="https://cloudsmith.io/~ultimaker/repos/debian-backup/packages/detail/deb/psi4/latest/a=arm64;xc=main;d=debian%252Fbuster;t=binary/",title="Latest version of 'psi4' @ Cloudsmith"]
<a href="https://cloudsmith.io/~ultimaker/repos/debian-backup/packages/detail/deb/psi4/latest/a=arm64;xc=main;d=debian%252Fbuster;t=binary/"><img src="https://api.cloudsmith.com/v1/badges/version/ultimaker/debian-backup/deb/psi4/latest/a=arm64;xc=main;d=debian%252Fbuster;t=binary/?render=true&show_latest=true" alt="Latest version of 'psi4' @ Cloudsmith" /></a>
rendered as:
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