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orbital coefficient Date: 2015/04/06 03:34 Name: ZT Dear all I want to calculate LCAO for silver cluster with 38 atoms. I considered s2p2d1 as basis functions and with 17 valance electrons (4p64d105s1) for Ag. The output of LCAO are like this Ag 0 s -0.00003 -0.22179 0.04112 0.14980 -0.00012 0.08112 1 s -0.00054 0.78512 0.49131 -0.52473 0.00025 -0.09596 0 px 0.00019 -0.00097 -0.00774 -0.01493 -0.00009 0.02011 0 py -0.00616 -0.00003 -0.00023 -0.00043 0.00359 0.00059 0 pz -0.00001 -0.00951 0.00648 0.00421 -0.00001 -0.00956 1 px -0.00058 -0.01578 -0.01161 0.09442 0.00265 -0.04304 1 py 0.01923 -0.00046 -0.00034 0.00269 -0.09311 -0.00125 1 pz 0.00001 0.09500 0.00046 -0.01735 0.00002 0.07133 0 d3z^2-r^2 0.00003 0.04400 -0.02650 0.04401 -0.00003 0.00824 0 dx^2-y^2 0.00026 0.00485 -0.01617 -0.01189 -0.00338 -0.05054 0 dxy -0.00415 0.00028 -0.00093 -0.00065 0.05803 -0.00296 0 dxz 0.00002 -0.00476 -0.02156 0.00749 0.00156 0.00759 0 dyz 0.00061 -0.00014 -0.00065 0.00018 -0.05292 0.00023 I don't know what is the meaning of '0s' and '1s' or '0px' and '1px'? '0s' is the 5S Orbital and '1s' means 6S or 4S orbital? Regards

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Re: orbital coefficient ( No.1 ) Date: 2015/04/06 23:01 Name: T. Ozaki Hi, One may be able to consider physically that '0s' and '1s' correspond to 5s and 6s, respectively. However, they are basis functions, and actually generated by an variational optimization method implemented in OpenMX, which must be different from atomic 5s and 6s orbitals. Regards, TO Re: orbital coefficient ( No.2 ) Date: 2015/04/06 23:06 Name: ZT Hi, I need to calculate <i|5S>, <i|5P> and <i|4D> coefficients that '<i|' is Kohn-Sham eigenstate. Is it correct using LCAO coefficientes for caculating these coefficients (<i|5S>, <i|5P> and <i|4D>) or PDOS can be used? I will be happy to hear any suggestion Regards Re: orbital coefficient ( No.3 ) Date: 2015/04/07 09:28 Name: T. Ozaki Hi, <i|5S>, <i|5P> and <i|4D> are nothing but PDOS where overlap integrals between basis functions are also taken into account as well as LCAO coefficients. Regards, TO

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