psi4 1:1.0-1 source package in Ubuntu


psi4 (1:1.0-1) unstable; urgency=medium

  * New upstream stable release.  Changes since beta5 include:
   + CASSCF and DF-CASSCF energies.
   + DF-CCSD gradients
   + DF/CD-orbital optimized MP2
   + X2C scalar relativistic corrections
  * debian/patches/psi4rc-changes.patch: Removed, no longer needed. 
  * debian/patches/chemps_1_7_support.patch: Likewise.
  * debian/patches/relax_dmrg_caspt2_test.patch: Refreshed.
  * debian/patches/default_data_directory.patch: Likewise.

 -- Michael Banck <email address hidden>  Fri, 23 Sep 2016 22:02:40 +0200

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Debichem Team
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Debichem Team
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File Size SHA-256 Checksum
psi4_1.0-1.dsc 2.2 KiB 95ce69ba65409a7005c515dc0fc0050520de76a1db490c6eff6d61c2ca3dbf10
psi4_1.0.orig.tar.gz 122.6 MiB 5eddeaa3f915a12e459d5dc7477cd12c8c6b6f976a066e444a1db0e5c35026b0
psi4_1.0-1.debian.tar.xz 9.0 KiB 97e6dda1e3c2c1db623a302c753b7f952ee6a27cefad563f4bbabea4671ab92f

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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, 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
  * 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)

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