Executable to call libchemps2-3 from the command line
Descriptionchemps2 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 executable which parses Hamiltonians in fcidump format, performs DMRG-SCF and DMRG-CASPT2 calculations as specified by the user.
577 other people were interested in this package here. The newest known version of this software is 1.8.7-3 (Information last updated 43 minutes ago.)
Upload new screenshots
Thanks for uploading more screenshots. Please note:
- Your screenshot should contain a typical scene when working with it.
- Take only a screenshot of the respective application and not of your whole desktop (unless the screenshot is meant for a window manager).
- Your screenshots must be in PNG format.
- You can upload multiple images at once.
- Your screenshot need to be approved by the moderators first. You will already see your screenshot but it will not be visible to others instantly. If moderators reject your upload you will get notified next time you visit this site (requires cookies).
- Images larger than 800x600 pixels will automatically be reduced. So don't try to capture too much detail in a screenshot. It may become unreadable. Shrink the applications window if possible.
- Screenshots are made public and can freely be used by anyone.
- Useful programs for making screenshots are shutter, ksnapshot (KDE), gimp, xwd or scrot. See the Debian wiki for more information on how to make screenshots under Debian.
- Please set your language to english so that everybody understands it. If you don't use english by default please start your application from a shell using after setting "export LANG=C".