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Search results for fortran molecule
fortran
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molecule
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15 search results found
Packmol
⭐
174
Packmol - Initial configurations for molecular dynamics simulations
Critic2
⭐
85
Analysis of quantum chemical interactions in molecules and solids.
Illustrate
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74
Biomolecular Illustration Tool
Molgw
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34
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
Cassandra
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32
Cassandra is a Monte Carlo package to conduct atomistic simulations.
Molscat
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21
Mbx
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21
MBX is an energy and force calculator for many-body models such as the MB-pol model of water.
Ce Tddft
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18
Real-time TDDFT for Quantum-Espresso
Hfsolver
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16
Hartree Fock solver
Nciplot
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13
Non-covalent index plots in molecular systems.
Playmol
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13
Playmol is a(nother) software for building molecular models
X2dhf
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9
Two-Dimensional Finite Difference Hartree-Fock Program
Smfapac
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8
systematic molecular fragmentation by annihilation
Symgroup
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7
Continuous symmetry measures of molecular structures
Scf_szabo
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5
This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A. Szabo and N. Ostlund. I have included a built executable "scf_basic_version_1_0" and an output file called "out" which lists the results. Run the command "make" to build this. Note that this software is not designed to be either efficient in terms of performance or in terms of coding. It is designed as a bit of fun to convert the original Fortran IV code into
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