technical | software

| staff | hardware |

Developed in our group

ioChem-BD  webpage
Digital repository software aimed to manage computational chemistry results.
Contact: moises.alvarez@urv.cat
Reference: M. Álvarez-Moreno; C. de Graaf; J.M. Poblet,
Journal Of Chemical Information And Modeling (USA) , 2015, 55 , 95 -103

MolQuO web page
Graphic Web application to quantify the occupation in quadrant-diagram representation of molecular systems.
Contact: J. J. Carbó j.carbo@urv.cat
Reference: Moises Alvárez, Diego López, J. J. Carbó
Chem. Eur. J.2012,18,995; Chem. Eur. J.2012,18,14026

SCIEL
Program for interaction of selected configurations. Diagonalization of any type of CI spaces.
Contact: Rosa Caballol    rosa.caballol@urv.cat
Reference: R. Caballol, J.P. Malrieu
Direct Selected Configuration Interaction using a Hole-Particle formalism.
Chem. Phys. Letters 188 (1992) 543-549.

DDCI
Generate spaces of dedicated CI's to calculate energy differences.
Contact: Rosa Caballol    rosa.caballol@urv.cat
Reference: J. Miralles, J. P. Daudey, R. Caballol.
Variational Calculation of Small Energy Differences. The singlet-Triplet Gap in (Cu2Cl6)2-.
Chem. Phys. Letters 198 (1992) 555-562.

XAIM(web page)
Graphic interface to analyze electron densities.
Contact: Carles Bo    carles.bo@urv.cat

IRIAN
Evaluation of intensities of IR spectra from periodic VASP calculations.
Visualitzation of animations of normal modes. IRIAN needs OUTCAR file of VASP only.
Contact: Anna Clotet   anna.clotet@urv.cat

SPAMM
Spatial Molecular Manipulations.
Friendly program to perform rotations, reflections, inversions and translations.
It simply needs a .xyz coordinates file.
Contact: Xavier López   javier.lopez@urv.cat

Commercial and freeware

ADF
Density Functional Theory.
Commercial.
www.scm.com

Gaussian
Multipurpose package (DFT, ab initio, QM/MM, semiempirical).
Commercial.
www.gaussian.com

MOLCAS
Ab initio-based methods (CASSCF, CASPT2, MRSCF, CI).
Commercial.
www.teokem.lu.se/molcas/

VASP
Plane wave-based periodic calculations program.
Commercial.
cms.mpi.univie.ac.at/vasp/

CPMD
Plane wave/pseudopotential implementation of DFT, designed for ab-initio molecular dynamics (Car-Parrinello MD).
Free for non-profit organizations.
www.cpmd.org/

Turbomole
Multipurpose package (DFT, ab initio, QM/MM, semiempirical). Designed for large systems.
Commercial.
www.turbomole.com/

ArgusLab
Molecular Editor, Semiempirical and MM calculations.
Freeware version for students.
www.planaria-software.com