scls
Scientific Computing Toolkit (development files)
Install
- All systems
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curl cmd.cat/scls.sh
- Debian
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apt-get install libsc-dev - Ubuntu
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apt-get install libsc-dev - Kali Linux
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apt-get install libsc-dev - Fedora
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dnf install mpqc - Windows (WSL2)
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sudo apt-get updatesudo apt-get install libsc-dev - Raspbian
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apt-get install libsc-dev - Dockerfile
- dockerfile.run/scls
libsc-dev
Scientific Computing Toolkit (development files)
The Scientific Computing toolkit (SC) provides C++ class libraries for scientific computation. Included are classes for managing memory, saving and restoring the state of objects, reading objects from an input file, parallel communication, matrix algebra, among others. Class libraries supporting quantum chemistry applications are provided with this distribution of SC. This package includes the static libraries and header files.
mpqc
Massively Parallel Quantum Chemistry Program
MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion. It can compute energies and gradients for the following methods: * Closed shell and general restricted open shell Hartree-Fock (HF) * Density Functional Theory (DFT) * Closed shell second-order Moeller-Plesset pertubation theory (MP2) Additionally, it can compute energies for the following methods: * Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12) * Second order open shell pertubation theory (OPT2[2]) * Z-averaged pertubation theory (ZAPT2) It also includes an internal coordinate geometry optimizer. MPQC is built upon the Scientific Computing Toolkit (SC).