chemps2 1.8.12-1 source package in Ubuntu

Changelog

chemps2 (1.8.12-1) unstable; urgency=medium

  * New upstream release.

 -- Michael Banck <email address hidden>  Sun, 03 Jul 2022 15:26:42 +0200

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Uploaded by:
Debichem Team
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
misc
Urgency:
Medium Urgency

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File Size SHA-256 Checksum
chemps2_1.8.12-1.dsc 2.5 KiB a308b4c11c1b76d73003fb7390469b04cc3987d83726c3ccb0420f548e33b275
chemps2_1.8.12.orig.tar.gz 1.2 MiB eef1b92d74ac07fde58c043f64e8cac02b5400c209c44dcbb51641f86e0c7c83
chemps2_1.8.12-1.debian.tar.xz 14.4 KiB 9593f8a357de1bbd2e7edc46912a49c71583386ad9907b711154b375007303fb

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Binary packages built by this source

chemps2: No summary available for chemps2 in ubuntu kinetic.

No description available for chemps2 in ubuntu kinetic.

chemps2-dbgsym: No summary available for chemps2-dbgsym in ubuntu kinetic.

No description available for chemps2-dbgsym in ubuntu kinetic.

chemps2-doc: No summary available for chemps2-doc in ubuntu kinetic.

No description available for chemps2-doc in ubuntu kinetic.

libchemps2-3: No summary available for libchemps2-3 in ubuntu kinetic.

No description available for libchemps2-3 in ubuntu kinetic.

libchemps2-3-dbgsym: No summary available for libchemps2-3-dbgsym in ubuntu kinetic.

No description available for libchemps2-3-dbgsym in ubuntu kinetic.

libchemps2-dev: No summary available for libchemps2-dev in ubuntu kinetic.

No description available for libchemps2-dev in ubuntu kinetic.

python3-chemps2: Python 3 interface for libchemps2-3

 chemps2 is a scientific library which contains a spin-adapted
 implementation of the density matrix renormalization group (DMRG)
 for ab initio quantum chemistry. This wavefunction method allows one
 to obtain numerical accuracy in active spaces beyond the capabilities
 of full configuration interaction (FCI), and allows one to extract
 the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM)
 of the active space.
 .
 For general active spaces up to 40 electrons in 40 orbitals can be
 handled with DMRG, and for one-dimensional active spaces up to 100
 electrons in 100 orbitals. The 2-RDM of these active spaces can
 also be easily extracted, while the 3- and 4-RDM are limited to
 about 28 orbitals.
 .
 When the active space size becomes prohibitively expensive for FCI,
 DMRG can be used to replace the FCI solver in the complete active
 space self consistent field (CASSCF) method and the corresponding
 complete active space second order perturbation theory (CASPT2).
 The corresponding methods are called DMRG-SCF and DMRG-CASPT2,
 respectively. For DMRG-SCF the active space 2-RDM is required, and
 for DMRG-CASPT2 the active space 4-RDM.
 .
 This package installs the library for Python 3.

python3-chemps2-dbgsym: No summary available for python3-chemps2-dbgsym in ubuntu kinetic.

No description available for python3-chemps2-dbgsym in ubuntu kinetic.