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psi4-lt-mp
|
public |
link-time quantum chemistry add-ons for Psi4
|
2023-06-16 |
|
bfdb-jupyter
|
public |
No Summary
|
2023-06-16 |
|
gnu
|
public |
No Summary
|
2023-06-16 |
|
lawrap
|
public |
Thin C and C++ wrappers around the Fortran BLAS and LAPACK interfaces, meant to simplify usage and increase robustness while maintaining as low-level an interface as possible
|
2023-06-16 |
|
v2rdm_casscf
|
public |
E. DePrince's variational 2-RDM-driven CASSCF plugin to Psi4
|
2023-06-16 |
|
ci-psi4-lt
|
public |
a continuous integration offset download counter for Psi4 link-time libraries
|
2023-06-16 |
|
sse41
|
public |
No Summary
|
2023-06-16 |
|
qcdb
|
public |
No Summary
|
2023-06-16 |
|
am8
|
public |
metapackage tracking feature Libint MAX_AM_ERI=8
|
2023-06-16 |
|
pcmsolver
|
public |
R. Di Remigio's API for the Polarizable Continuum Model
|
2023-06-16 |
|
simint
|
public |
B. Pritchard's vectorized Obara-Saika electron repulsion integrals
|
2023-06-16 |
|
gcc-5-mp
|
public |
gcc-5 metapackage including pinned dependencies
|
2023-06-16 |
|
ci-psi4
|
public |
a continuous integration offset download counter for Psi4
|
2023-06-16 |
|
pychemps2
|
public |
python interface to S. Wouters' spin-adapted implementation of DMRG for ab initio quantum chemistry
|
2023-06-16 |
|
am7
|
public |
metapackage tracking feature Libint MAX_AM_ERI=7
|
2023-06-16 |
|
dkh
|
public |
Wolf, Reiher, and Hess's Douglas-Kroll-Hess (DKH) relativistic correction
|
2023-06-16 |
|
gdma
|
public |
A. Stone's Gaussian distributed multipole analysis (GDMA)
|
2023-06-16 |
|
erd
|
public |
N. Flocke and V. Lotrich's Gaussian molecular integrals for AcesIII
|
2023-06-16 |
|
ambit
|
public |
J. Turney's C++ library for the implementation of tensor product calculations
|
2023-06-16 |
|
boost
|
public |
No Summary
|
2023-06-16 |
|
iomp5
|
public |
Intel OpenMP redistributable library
|
2023-06-16 |
|
chemps2
|
None |
S. Wouters' spin-adapted implementation of DMRG for ab initio quantum chemistry
|
2023-06-16 |
|
dftd3
|
None |
S. Grimme's dispersion correction for DFT, Hartree--Fock, and semi-empirical quantum chemical methods
|
2023-06-16 |
|
gcc-5
|
public |
The GNU Compiler Collection
|
2023-06-16 |
|
csx4psi
|
public |
a spin-adapted implementation of DMRG for ab initio quantum chemistry
|
2023-06-16 |
|
pymol
|
None |
Schrödinger's Python-based molecular visualization system
|
2023-06-16 |
|
openbabel
|
None |
open source chemistry toolbox
|
2023-06-16 |
|
gsl
|
None |
http://www.gnu.org/software/gsl/
|
2023-06-16 |
