Research:amoeba dev protocol: Revision history

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21 April 2025

  • curprev 23:2823:28, 21 April 2025 Eew947 talk contribs 434 bytes +434 Created page with " *optimization performed at level of MP2/6-31G*; DMA MP2/6-311G**; ESP MP2/Aug-cc-pvtz *gdmain file format: Title MoleculeMP2sp gdmain File ./311gss-2d2p/c5_311gss.fchk density MP2 Angstrom AU Multipoles SWITCH 0 Limit 2 Punch ./311gss-2d2p/c5_311gss.punch Radius H 0.65 Start Finish *For Alanine Dipeptide, 7 gas phase conformers are used to fit the multipoles. c5, c7a, c7e, alpha_l, alpha_p, beta2, alpha_r"
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