openmolcas 22.10-1 source package in Ubuntu
Changelog
openmolcas (22.10-1) unstable; urgency=medium * New upstream release. * debian/patches/mkl_library_dir.patch: Refreshed. * debian/patches/pymolcas_default_directories.patch: Likewise. * debian/patches/install_locations.patch: Likewise. * debian/patches/linux_platform_support.patch: Likewise. * debian/patches/libxc_hardcode_includedir.patch: Likewise. * debian/patches/python_interpreter.patch: Likewise. * debian/patches/fix_libxc_interface.patch: Removed, no longer needed. -- Michael Banck <email address hidden> Sat, 07 Jan 2023 19:23:59 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Mantic | release | universe | misc | |
| Lunar | release | universe | misc |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| openmolcas_22.10-1.dsc | 2.2 KiB | 61c8de892ae5833fb1a6ff9066dc44e483ed5d85e35dc7b15476b032c9123ca8 |
| openmolcas_22.10.orig.tar.gz | 36.7 MiB | d1d3d6c9bd69486c36f5285a51ac18e75c03540c5b33751855e94abc764d9658 |
| openmolcas_22.10-1.debian.tar.xz | 28.2 KiB | b7b6fe5cf8b1d29e82aa8c4bc79f9fc42b4f06880dd42b7dfc9bf206bfe4e763 |
Available diffs
- diff from 22.02-6 to 22.10-1 (1.8 MiB)
No changes file available.
Binary packages built by this source
- openmolcas: Quantum chemistry software package
The key feature of OpenMolcas is the multiconfigurat
ional 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: Quantum chemistry software package (data files)
The key feature of OpenMolcas is the multiconfigurat
ional approach to the
electronic structure.
.
This package contains data files.
- openmolcas-dbgsym: debug symbols for openmolcas
