# psi4 1:0.3-3 source package in Ubuntu

## Changelog

psi4 (1:0.3-3) unstable; urgency=medium * debian/rules (override_dh_auto_build): Fix building of manual. * debian/patches/system_libint.patch: New patch, skips building of the internal libint and uses the system-provided one. * debian/control (Build-Depends): Added libint-dev. * debian/rules (override_dh_auto_configure): Add -DEXPLICIT_LIBS option. * debian/rules (override_dh_auto_install): Create example directory at start and install example data under debian/tmp. * debian/rules (override_dh_auto_install): Fix installation of HTML documentation. * debian/psi4.install: Install example psi4rc. * debian/psi4-data.install: Install HTML documentation and example inputs. * debian/psi4-data.links: Removed. -- Michael Banck <email address hidden> Thu, 01 Oct 2015 10:57:40 +0200

## Upload details

- Uploaded by:
- Debichem Team

- Uploaded to:
- Sid

- Original maintainer:
- Debichem Team

- Architectures:
- any all

- Section:
- misc

- Urgency:
- Medium Urgency

## See full publishing history Publishing

Series | Published | Component | Section |
---|

## Downloads

File | Size | SHA-256 Checksum |
---|---|---|

psi4_0.3-3.dsc | 2.2 KiB | 1742cf4b7bdf5cd60a0043971ee70a8ce52aada70904913a463ac0ef647180fa |

psi4_0.3.orig.tar.gz | 120.4 MiB | e7f80cdab7d08344ec60485c2a403e7ffabc56758b14895c02cb194bab25ba52 |

psi4_0.3-3.debian.tar.xz | 8.4 KiB | cb777074d8594b6fbfdb836722c76d7ce41c4a9e9fe06122fbe9f11aebe485f8 |

### Available diffs

No changes file available.

## Binary packages built by this source

- psi4: Quantum Chemical Program Suite
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 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)

* Closed-shell Density-fitted Moeller-Plesset perturbation theory (DF-MP2)

* Unrestricted Moeller-Plesset perturbation theory (MP2)

* Orbital-Optimized MP2 theory (OMP2)

* Third order Moeller-Plesset perturbation theory (MP3)

* Orbital-Optimized MP3 theory (OMP3)

* Coupled-cluster singles doubles (CCSD)

* Coupled-cluster singles doubles with perturbative triples (CCSD(T))

(only for unrestricted (UHF) reference wavefunctions)

* Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)

.

Additionally, it can compute energies for the following methods:

* Closed/open shell Moeller-Plesset perturbation theory (MP2)

* Spin-component scaled MP2 theory (SCS-MP2)

* Fourth order Moeller-Plesset perturbation theory (MP4)

* Density-fitted symmetry-adapted perturbation theory (DF-SAPT)

* Multireference configuration-interaction (MRCI)

* 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) 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

- psi4-data: Quantum Chemical Program Suite (data files)
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.

.

This package contains data files and the HTML documentation.

- psi4-dbgsym: debug symbols for package psi4
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 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)

* Closed-shell Density-fitted Moeller-Plesset perturbation theory (DF-MP2)

* Unrestricted Moeller-Plesset perturbation theory (MP2)

* Orbital-Optimized MP2 theory (OMP2)

* Third order Moeller-Plesset perturbation theory (MP3)

* Orbital-Optimized MP3 theory (OMP3)

* Coupled-cluster singles doubles (CCSD)

* Coupled-cluster singles doubles with perturbative triples (CCSD(T))

(only for unrestricted (UHF) reference wavefunctions)

* Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)

.

Additionally, it can compute energies for the following methods:

* Closed/open shell Moeller-Plesset perturbation theory (MP2)

* Spin-component scaled MP2 theory (SCS-MP2)

* Fourth order Moeller-Plesset perturbation theory (MP4)

* Density-fitted symmetry-adapted perturbation theory (DF-SAPT)

* Multireference configuration-interaction (MRCI)

* 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) 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