Chemistry

Computational Chemistry List: Fortran codes

ccl.net

Archive of Fortran codes.

70 visits Jan 4, 2026 Details

Dalton Quantum Chemistry Program

kjemi.uio.no

Calculates molecular properties with SCF, MP2, MCSCF or CC wave functions. The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric prope…

72 visits Apr 1, 2024 Details

Gaussian 03

gaussian.com

Predicts the energies, molecular structures, and vibrational frequencies of molecular systems, along with numerous molecular properties derived from these basic computation types. …

388 visits Apr 9, 2025 Details

Gemini

chemistry.wustl.edu

F (Fortran 95 subset) program by Bob Charity to calculate the decay of a compound nucleus via the statistical model.

58 visits Apr 16, 2025 Details

MOLPRO

molpro.net

Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P.Â J. Knowles.

290 visits Jan 20, 2026 Details

Natural Bond Orbital (NBO)

chem.wisc.edu

Fortran 77 program to compute charges, bond types, hybrid directions, resonance weights, bond orders and other familiar valence descriptors. [Commercial]

120 visits Mar 12, 2024 Details

PHOTO

tlchm.bris.ac.uk

Computes the total energy absorption cross section for the photodissociation of a diatomic molecule using Time-Dependent Quantum Dynamics.

300 visits Jan 28, 2024 Details

Potential Energy Surfaces

home.iitk.ac.in

By N. Sathyamurthy.

122 visits Sep 20, 2024 Details

Potential Energy Surfaces

chem.northwestern.edu

By the research group of Professor George Schatz.

101 visits Jan 6, 2025 Details

Quantum MagiC

cchem.berkeley.edu

Quantum Monte Carlo code, available on request, to solve the electronic, non-relativistic, clamped-nuclei SchrÃ¶dinger equation. The current version performs variational Monte Carl…

322 visits Sep 13, 2023 Details

Root Rational Fraction (RRF)

-stone.ch.cam.ac.uk

Program by Anthony Stone and Charles Wood intended primarily for the calculation of Wigner 3j, 6j and 9j symbols, which occur in the theory of angular momentum, and for performing …

217 visits Jun 13, 2025 Details

Sheila

chemistry.wustl.edu

Fortran 77 program to calculate the kinematics for complex fragments emitted in fusion-like reactions.

100 visits Feb 19, 2026 Details

WavePacket

page.mi.fu-berlin.de

Fortran 90 program by Burkhard Schmidt and collaborators to study quantum-mechanical and quantum-classical wavepacket propagation.

356 visits Apr 23, 2025 Details

WIEN 2k

ien2k.at

Fortran 90 code to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((…

433 visits Feb 26, 2026 Details

Chemistry

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