freeon-1.0.8-28.212.i586.rpm


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Description

freeon - An experimental suite of programs for linear scaling quantum chemistry

Property Value
Distribution openSUSE Tumbleweed
Repository openSUSE Education all
Package name freeon
Package version 1.0.8
Package release 28.212
Package architecture i586
Package type rpm
Installed size 28.63 MB
Download size 5.38 MB
Official Mirror ftp.gwdg.de
FreeON is an experimental, open source (GPL) suite of programs for linear scaling
quantum chemistry. It is highly modular, and has been written from scratch for
N-scaling SCF theory in Fortran95 and C. Platform independent I/O is supported with
HDF5. FreeON should compile with most modern Linux distributions and OS X. FreeON
performs Hartree-Fock, pure Density Functional, and hybrid HF/DFT calculations
(e.g. B3LYP) in a Cartesian-Gaussian LCAO basis. All algorithms are O(N) or
O(N log N) for non-metallic systems. Periodic boundary conditions in 1, 2 and 3
dimensions have been implemented through the Lorentz field (?-point), and an
internal coordinate geometry optimizer allows full (atom+cell) relaxation using
analytic derivatives. Effective core potentials for energies and forces have been
implemented. Advanced features include O(N) static and dynamic response, as well as
time reversible Born Oppenheimer Molecular Dynamics (MD).

Alternatives

Package Version Architecture Repository
freeon-1.0.8-28.212.x86_64.rpm 1.0.8 x86_64 openSUSE Education
freeon - - -

Requires

Name Value
/usr/bin/python -
libbcsr.so.0 -
libblas.so.3 -
libc.so.6(GLIBC_2.17) -
libfreeonmodules.so.0 -
libgcc_s.so.1 -
libgcc_s.so.1(GCC_3.0) -
libgcc_s.so.1(GCC_4.0.0) -
libgfortran.so.3 -
libgfortran.so.3(GFORTRAN_1.0) -
libgfortran.so.3(GFORTRAN_1.4) -
liblapack.so.3 -
libm.so.6 -
libm.so.6(GLIBC_2.0) -
libm.so.6(GLIBC_2.1) -
libpthread.so.0 -
libpthread.so.0(GLIBC_2.0) -
libstdc++.so.6 -
libstdc++.so.6(CXXABI_1.3) -
libstdc++.so.6(GLIBCXX_3.4) -
python(abi) = 2.7

Provides

Name Value
freeon = 1.0.8-28.212
freeon(x86-32) = 1.0.8-28.212

Download

Type URL
Binary Package freeon-1.0.8-28.212.i586.rpm
Source Package freeon-1.0.8-28.212.src.rpm

Install Howto

  1. Add the openSUSE Education repository:
    # zypper addrepo http://ftp.gwdg.de/pub/opensuse/repositories/Education/openSUSE_Tumbleweed/ opensuse-education
  2. Install freeon rpm package:
    # zypper install freeon

Files

Path
/usr/bin/AInv
/usr/bin/CPSCFStatus
/usr/bin/DDIIS
/usr/bin/DIIS
/usr/bin/FBuild
/usr/bin/FreeON
/usr/bin/GONX
/usr/bin/HiCu
/usr/bin/IRInv
/usr/bin/JForce
/usr/bin/LowdinO
/usr/bin/MForce
/usr/bin/Make1E
/usr/bin/MakeM
/usr/bin/MakePFFT
/usr/bin/MakeRho
/usr/bin/MakeS
/usr/bin/MakeT
/usr/bin/MakeU
/usr/bin/ODA
/usr/bin/ONX
/usr/bin/P2Use
/usr/bin/QCTC
/usr/bin/RHeqs
/usr/bin/SCFstats
/usr/bin/SForce
/usr/bin/SP2
/usr/bin/TC2Response
/usr/bin/TForce
/usr/bin/THess
/usr/bin/TS4
/usr/bin/UForce
/usr/bin/XCForce
/usr/bin/convertBCSR
/usr/bin/printBCSR
/usr/lib/python2.7/site-packages/MDO2xyz.py
/usr/lib/python2.7/site-packages/MDO2xyz.pyc
/usr/lib/python2.7/site-packages/MDO2xyz.pyo
/usr/lib/python2.7/site-packages/diffusionCoefficient.py
/usr/lib/python2.7/site-packages/diffusionCoefficient.pyc
/usr/lib/python2.7/site-packages/diffusionCoefficient.pyo
/usr/lib/python2.7/site-packages/getFrame.py
/usr/lib/python2.7/site-packages/get_energies.py
/usr/lib/python2.7/site-packages/get_fMax.py
/usr/lib/python2.7/site-packages/parseMDO.py
/usr/lib/python2.7/site-packages/parseMDO.pyc
/usr/lib/python2.7/site-packages/parseMDO.pyo
/usr/lib/python2.7/site-packages/velocityAutocorrelation.py
/usr/share/freeon/
/usr/share/freeon/BasisSets/3-21G-SPLIT.bas
/usr/share/freeon/BasisSets/3-21G.bas
/usr/share/freeon/BasisSets/3-21G.bas-SPLIT
/usr/share/freeon/BasisSets/3-21GSP-SPLIT.bas
/usr/share/freeon/BasisSets/3-21GSP.bas
/usr/share/freeon/BasisSets/3-21Gs-SPLIT.bas
/usr/share/freeon/BasisSets/3-21Gs.bas
/usr/share/freeon/BasisSets/4-22GSP-SPLIT.bas
/usr/share/freeon/BasisSets/4-22GSP.bas
/usr/share/freeon/BasisSets/4-31Gs-SPLIT.bas
/usr/share/freeon/BasisSets/4-31Gs.bas
/usr/share/freeon/BasisSets/6-311G-SPLIT.bas
/usr/share/freeon/BasisSets/6-311G.bas
/usr/share/freeon/BasisSets/6-311G3df,3pd-SPLIT.bas
/usr/share/freeon/BasisSets/6-311G3df,3pd.bas
/usr/share/freeon/BasisSets/6-311Gss-SPLIT.bas
/usr/share/freeon/BasisSets/6-311Gss.bas
/usr/share/freeon/BasisSets/6-311ppG3df,3pd-SPLIT.bas
/usr/share/freeon/BasisSets/6-311ppG3df,3pd.bas
/usr/share/freeon/BasisSets/6-31G-SPLIT.bas
/usr/share/freeon/BasisSets/6-31G.bas
/usr/share/freeon/BasisSets/6-31Gs-SPLIT.bas
/usr/share/freeon/BasisSets/6-31Gs.bas
/usr/share/freeon/BasisSets/6-31Gss-SPLIT.bas
/usr/share/freeon/BasisSets/6-31Gss.bas
/usr/share/freeon/BasisSets/6-31Gss.bas-SPLIT
/usr/share/freeon/BasisSets/6-31ppGss-SPLIT.bas
/usr/share/freeon/BasisSets/6-31ppGss.bas
/usr/share/freeon/BasisSets/Ahlrichs_TZV-SPLIT.bas
/usr/share/freeon/BasisSets/Ahlrichs_TZV.bas
/usr/share/freeon/BasisSets/Ahlrichs_VDZ-SPLIT.bas
/usr/share/freeon/BasisSets/Ahlrichs_VDZ.bas
/usr/share/freeon/BasisSets/Ahlrichs_VTZ-SPLIT.bas
/usr/share/freeon/BasisSets/Ahlrichs_VTZ.bas
/usr/share/freeon/BasisSets/Ahlrichs_pVDZ-SPLIT.bas
/usr/share/freeon/BasisSets/Ahlrichs_pVDZ.bas
/usr/share/freeon/BasisSets/CRENBL_ECP-SPLIT.bas
/usr/share/freeon/BasisSets/CRENBL_ECP.bas
/usr/share/freeon/BasisSets/CRENBS_ECP-SPLIT.bas
/usr/share/freeon/BasisSets/CRENBS_ECP.bas
/usr/share/freeon/BasisSets/C_C98-SPLIT.bas
/usr/share/freeon/BasisSets/C_C98.bas
/usr/share/freeon/BasisSets/Crystal98-SPLIT.bas
/usr/share/freeon/BasisSets/Crystal98.bas
/usr/share/freeon/BasisSets/DunningHay_SV-SPLIT.bas
/usr/share/freeon/BasisSets/DunningHay_SV.bas
/usr/share/freeon/BasisSets/DunningHay_SVP-SPLIT.bas
/usr/share/freeon/BasisSets/DunningHay_SVP.bas
/usr/share/freeon/BasisSets/Dunning_DZ-SPLIT.bas
/usr/share/freeon/BasisSets/Dunning_DZ.bas
/usr/share/freeon/BasisSets/Dunning_DZP-SPLIT.bas
/usr/share/freeon/BasisSets/Dunning_DZP.bas
/usr/share/freeon/BasisSets/Dunning_TZ-SPLIT.bas
/usr/share/freeon/BasisSets/Dunning_TZ.bas
/usr/share/freeon/BasisSets/EvenTmp_PBC-SPLIT.bas
/usr/share/freeon/BasisSets/EvenTmp_PBC.bas
/usr/share/freeon/BasisSets/Ghost-SPLIT.bas
/usr/share/freeon/BasisSets/Ghost.bas
/usr/share/freeon/BasisSets/LANL2_DZ_ECP-SPLIT.bas
/usr/share/freeon/BasisSets/LANL2_DZ_ECP.bas
/usr/share/freeon/BasisSets/MIDI-SPLIT.bas
/usr/share/freeon/BasisSets/MIDI.bas
/usr/share/freeon/BasisSets/MINI-SPLIT.bas
/usr/share/freeon/BasisSets/MINI.bas
/usr/share/freeon/BasisSets/MgO_C98-SPLIT.bas
/usr/share/freeon/BasisSets/MgO_C98.bas
/usr/share/freeon/BasisSets/README
/usr/share/freeon/BasisSets/SBKJC_VDZ_ECP-SPLIT.bas
/usr/share/freeon/BasisSets/SBKJC_VDZ_ECP.bas
/usr/share/freeon/BasisSets/STO-2G-SPLIT.bas
/usr/share/freeon/BasisSets/STO-2G.bas
/usr/share/freeon/BasisSets/STO-2G.bas-SPLIT
/usr/share/freeon/BasisSets/STO-3G-SPLIT.bas
/usr/share/freeon/BasisSets/STO-3G.bas
/usr/share/freeon/BasisSets/STO-3G.bas-SPLIT
/usr/share/freeon/BasisSets/STO-6G-SPLIT.bas
/usr/share/freeon/BasisSets/STO-6G.bas
/usr/share/freeon/BasisSets/SrTiOAllE-SPLIT.bas
/usr/share/freeon/BasisSets/SrTiOAllE.bas
/usr/share/freeon/BasisSets/Stuttgart_RLC_ECP-SPLIT.bas
/usr/share/freeon/BasisSets/Stuttgart_RLC_ECP.bas
/usr/share/freeon/BasisSets/Stuttgart_RSC97_ECP-SPLIT.bas
/usr/share/freeon/BasisSets/Stuttgart_RSC97_ECP.bas
/usr/share/freeon/BasisSets/TiO2_C98-SPLIT.bas
/usr/share/freeon/BasisSets/TiO2_C98.bas
/usr/share/freeon/BasisSets/User1.bas
/usr/share/freeon/BasisSets/User2.bas
/usr/share/freeon/BasisSets/User4.bas
/usr/share/freeon/BasisSets/User5.bas
/usr/share/freeon/BasisSets/WTBS-SPLIT.bas
/usr/share/freeon/BasisSets/WTBS.bas
/usr/share/freeon/BasisSets/splitbas

Changelog

2014-02-27 - junghans@votca.org
- initial commit

See Also

Package Description
freeon-devel-1.0.8-28.212.i586.rpm An experimental suite of programs for linear scaling quantum chemistry
freeon-devel-1.0.8-28.212.x86_64.rpm An experimental suite of programs for linear scaling quantum chemistry
freqtweak-0.7.2-26.11.i586.rpm Real-Time Audio Spectral Visualization
freqtweak-0.7.2-26.11.x86_64.rpm Real-Time Audio Spectral Visualization
freshmemory-1.4.2-1.13.i586.rpm Spaced Repetition Learning Application
freshmemory-1.4.2-1.13.x86_64.rpm Spaced Repetition Learning Application
fritzing-0.9.3b-45.16.i586.rpm Electronic Design Automation platform featuring prototype to product
fritzing-0.9.3b-45.16.x86_64.rpm Electronic Design Automation platform featuring prototype to product
fritzing-parts-0.9.3b-11.14.noarch.rpm Electronic components for use in the Fritzing app (aka the parts library)
fzclips-6.10.4-1.15.i586.rpm Language for developing expert systems
fzclips-6.10.4-1.15.x86_64.rpm Language for developing expert systems
fzclips-devel-6.10.4-1.15.i586.rpm C headers for developing programs that will embed CLIPS
fzclips-devel-6.10.4-1.15.x86_64.rpm C headers for developing programs that will embed CLIPS
gHRV-1.8-1.4.noarch.rpm A graphical tool for Heart-Rate Variability analysis
galib-devel-2.4.7-2.12.i586.rpm C headers for developing programs that will use GAlib
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