How does one calculate atomic magnetic response properties with AIMAll?
Calculation of atomic contributions to magnetizability tensors and NMR shielding tensors requires the selection of either CSGTB, IGAIM or GIAO in the “Magnetic Response Properties” combobox in AIMQB, as well as the use of a CSGT magnetic wavefunction file or a GIAO magnetic wavefunction file. A CSGT magnetic wavefunction file in traditional AIM format (.wfn) can be produced by Gaussian using the keywords: nmr=csgt iop(10/21=1,99/6=200) output=wfn A CSGT magnetic wavefunction file in extended format (.wfx) can be produced by Gaussian 09 Revision B.01 and later using the keywords: nmr=csgt output=(wfx,csgt) The keyword “CSGT” (without the quotes) must be manually added to the end of the 2nd line (after NUCLEI) of a CSGT magnetic wavefunction file in traditional AIM format so that AIMAll knows it is CSGT wavefunction file. CSGT magnetic wavefunctions can be used for both the CSGTB and the IGAIM methods of calculating atomic magnetic response properties in AIMAll. The CSGTB method in AIMAl
