psi4 binary package in Ubuntu Bionic s390x

 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)
    (only for restricted (RHF) reference wavefunctions)
  * Coupled-cluster singles doubles with perturbative triples (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)

Publishing history

Date Status Target Pocket Component Section Priority Phased updates Version
  2018-01-23 21:28:17 UTC Published Ubuntu Bionic s390x release universe science Optional 1:1.1-5
  • Published on 2018-01-23
  • Copied from ubuntu bionic-proposed s390x in Primary Archive for Ubuntu
  Deleted Ubuntu Bionic s390x proposed universe science Optional 1:1.1-5
  • Removal requested on 2018-01-23.
  • Deleted on 2018-01-23 by Ubuntu Archive Robot

    moved to release

  • Published on 2018-01-23
  2018-01-23 21:29:51 UTC Superseded Ubuntu Bionic s390x release universe science Optional 1:1.0-1
  • Removal requested on 2018-01-24.
  • Superseded on 2018-01-23 by s390x build of psi4 1:1.1-5 in ubuntu bionic PROPOSED
  • Published on 2017-10-24
  • Copied from ubuntu yakkety-proposed s390x in Primary Archive for Ubuntu

Source package