Ubuntu
openmolcas package

openmolcas 20.10-2ubuntu1 source package in Ubuntu

Changelog

openmolcas (20.10-2ubuntu1) impish; urgency=medium

  * debian/tests/testsuite.sh: make the testsuite resilient in the face of
    parent directory not being writable.  Thanks to Dan Bungert
    <email address hidden>.  Closes: #988161, LP: #1932202.

 -- Steve Langasek <email address hidden>  Sat, 28 Aug 2021 13:42:38 -0700

Upload details

Uploaded by:
Steve Langasek
Uploaded to:
Impish
Original maintainer:
Ubuntu Developers
Architectures:
any all
Section:
misc
Urgency:
Medium Urgency

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Series Pocket Published Component Section

Downloads

File Size SHA-256 Checksum
openmolcas_20.10.orig.tar.gz 33.1 MiB 73f73beaebbcff5d02b5bb0748d07c5b8e81784fae6122729c7e7aeed730fe42
openmolcas_20.10-2ubuntu1.debian.tar.xz 26.9 KiB e2637f2aba1e67029d1df03c711579c6692237bf37ec95051dadf108618b744d
openmolcas_20.10-2ubuntu1.dsc 2.3 KiB e0f7ee79673ff66df165674c61ffd88875d96a310fe058e3295df6a91e04249c

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Binary packages built by this source

openmolcas: Quantum chemistry software package

 The key feature of OpenMolcas is the multiconfigurational approach to the
 electronic structure.
 .
 It can compute energies, gradients and hessians for the following methods:
  * Hartree-Fock SCF (HF)
  * Complete active space SCF (CASSCF)
 .
 It can compute energies and gradients for the following methods:
  * Hartree-Fock (HF)
  * Density-Functional Theory (DFT)
  * Second-order Moeller-Plesset perturbation theory (MP2)
  * Complete and restricted active space SCF (CASSCF/RASSCF)
 .
 Additionally, it can compute energies for the following methods:
  * Closed shell Moeller-Plesset perturbation theory (MP2)
  * Complete active space second order perturbation theory (CASPT2)
  * Coupled-cluster singles doubles (CCSD), optionally wihth
    Cholesky-Decomposition (CD)/Resolution-of-the Identity (RI)
  * CD/RI Coupled-cluster singles doubles with perturbative
    triples (CCSD(T))
  * Density Matrix Renormalization Group SCF (DMRG-SCF)

openmolcas-data: No summary available for openmolcas-data in ubuntu impish.

No description available for openmolcas-data in ubuntu impish.

openmolcas-dbgsym: debug symbols for openmolcas