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Python quantum chemistry (experimental and test routines)
License: GNU General Public License v3.0
This project forked from jjgoings/pyqchem
Python quantum chemistry (experimental and test routines)
License: GNU General Public License v3.0
Python Quantum Chemistry (pyqchem) Joshua J Goings, [email protected], (2013) Python Quantum Chemistry (pyqchem) is a series of routines that I use to test new ideas in Electronic Structure theory. There are a series of folders of atoms and small molecules that contain important integral files to be used in all SCf and post-SCF calculations. To run, just execute pyqchem.py followed by the folder of interest. For example: >>$ python pyqchem.py h2_3-21G Would execute the pyqchem.py script on the folder h2_3-21G, which contains all the precomputed atomic-orbital basis integrals. The type of calculation is changed by editing the pyqchem.py script itself. Say I wanted to perform an MP2 calculation on H2 in a 3-21G basis. I open pyqchem.py, and edit at the top: pyqchem.py ----------- . . . """ Edit below to perform the calculation desired """ do_DIIS = True <=== DIIS acceleration (just keep on) do_ao2mo = True <=== Set to true so we use our optimized (MO) orbitals from SCF do_mp2 = True <=== Set to True so we do an MP2 do_cistdhf = False <=== Set to False so we don't do a CIS/TDHF do_ccsd = False <=== Set to False so we don't do CCSD do_eomccsd = False <=== Set to False so we don't do EOM-CCSD do_eommbpt2 = False <=== Set to False so we don't do EOM-MBPT2 do_eommbptp2 = False <=== Set to False so we don't do EOM-MBPT(2) do_eommbptd = False <=== Set to False so we don't do EOM-MBPT(D) printops = True <=== True prints more stuff convergence = 1.0e-8 <=== Our iterative convergence criteria . . . ----------- Then run: >>$ python pyqchem.py h2_3-21G And you'll see the pretty output dump to your terminal :) Note that the routines aren't really optimized (hey, it's my practice code!), and if you try some heavy stuff like EOM-CCSD on even methane you will be waiting a while. It'll run just fine for MP2 and CIS/TDHF though. That's all there is to it! Feel free to edit to your liking, but if you take any ideas from it I ask you give me credit.
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