56 lines
2.1 KiB
Markdown
56 lines
2.1 KiB
Markdown
---
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title: "Neptunus"
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date: 2020-07-09T17:50:54+02:00
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draft: false
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---
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**NEPTUNUS** is a FORTRAN code for the calculation of FCI energies and properties written by Bendazzoli G L and Evangelisti S with contributions from Gagliardi L; Giner E; Monari A; Verdicchio M.
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It uses the one- and two-electron molecular integrals computed on the Hartree-Fock atomic orbitals (AO), that are obtained with the DALTON quantum chemistry package. Then, the AO integrals are transformed on the Hartree-Fock Molecular Orbital (MO) basis set, by using the 4-index transformation using the Ferrara code. Finally, NEPTUNUS, performs the calculation at Full-CI level.
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## How to install it ?
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1. Unpack the tarball.
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2. Compile the following programs:
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- Dalton2fci/IJKL
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- Dalton2fci/DALCOST
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- Dalton2fci/PROPERTIES
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*Note*: you will find a makefile to change accordingly.
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3. Compile the FCI program by doing the following: in the directory `NEPTUNUS/_TESTDY`: check the file `OBJ/makefile`, change it if needed, and run:
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```bash
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> make -COBJ mizar
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> make -COBJ alcor
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```
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## Running the tests
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Go to `NEPTUNUS/TEST/H2O` and run:
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```bash
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> waterdz.sh
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> waterdz_core.sh
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> greppo.sh
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```
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You should get the files momentum.dat and position.dat Compare them with momentum_GLB.dat and position_GLB.dat respectively.
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## How to perform a FCI calculation?
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1. Run DALTON
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2. Run ijkldali6 (4index transformation)
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3. Run dalcost: prepares the integral file(s) of the hamiltonian from IJKL output
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4. Run properties: transforms the integrals of dipole, secmom and other operators
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5. Run FCI programs: alcor for max 2+2 electrons, otherwise mizar
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You can see an example in the TEST/H2O directory.
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## Related Papers
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- Bendazzoli G L, Evangelisti S (1993) A vector and parallel full configuration interaction algorithm. J Chem Phys 98:3141.
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- Bendazzoli G L, Evangelisti S (1993) Computation and analysis of the full configuration interaction wave function of some simple systems. Int J Quantum Chem 48:287–301.
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- Gagliardi L, Bendazzoli G L, Evangelisti S (1997) Direct-list algorithm for configuration interaction calculations. J Comput Chem 18:1329–1343.
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