GAUSSIAN
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(only showing first 100 items - show all)- CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density.
- NL MIND-BEST: a web server for ligands and proteins discovery -- theoretic-experimental study of proteins of \textit{Giardia lamblia} and new compounds active against \textit{Plasmodium falciparum}
- From curve fitting to machine learning. An illustrative guide to scientific data analysis and computational intelligence
- Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models
- The \texttt{MATHSCOUT} Mathematica package to postprocess the output of other scientific programs
- Gmat. A software tool for the computation of the rovibrational \(G\) matrix
- SCELib3.0: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach
- The VOLSCAT package for electron and positron scattering of molecular targets: A new high throughput approach to cross-section and resonances computation
- SYVA: a program to analyze symmetry of molecules based on vector algebra
- CHECKDEN
- Gmat
- MATHSCOUT
- OSIPE
- QUALITY
- SCELib
- Spinterp
- SERBA
- SCELib3.0
- VOLSCAT
- ISOEFF98
- Metagraphs
- MOPAC
- GAMESS
- ONETEP
- COSMOS
- gnuplot
- KINSOL
- MINQ
- HANSO
- WIEN2k
- ABINIT
- SIESTA
- Origin
- MSTor
- MOLPRO
- NWChem
- Quantum Espresso
- Gamess-Firefly
- Libxc
- TURBOMOLE
- Sturmian
- MOPAC
- Ev3
- GROMOS
- SPECTRUM_
- CRYSTAL09
- STOP
- P_Anhar
- CIF2Cell
- cindo.x
- chemCal
- CIP
- KoszulDivisorOnPic14M8
- ooDACE
- minFunc
- QMCPACK
- S/PHI/nX
- GaussView
- Materials Studio
- Avogadro
- Jmol
- CP2K
- Psi4
- symPACK
- NuSol
- XtalOpt
- GPAW
- CASTEP
- Fastsg
- NKA
- Seg3D
- RESCU
- PySCF
- ADF
- NCIPLOT
- CRYSCOR
- VASP
- HyperChem
- MOLDEN
- UDC
- DeePMD-kit
- FLEUR
- AIMAll
- glarma
- constrKriging
- RandSpg
- CRYSTAL
- SLIMP
- NL MIND-BEST
- PoloPlus
- Quickstep
- AiiDA
- Bio-AIMS
- MARCH-INSIDE
- libssh
- PWscf
- SYVA
- SYMAPPS
- SYMMOL
- OSIPE - a tool for scientific programming in FORTRAN
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