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Physics
Atomic and Condensed Matter
How to calculate the basis function energy from DFT programs?
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[QUOTE="peter308, post: 2168579, member: 7624"] Dear all: I need to calculate the density of states of electrons from metallic clusters. I ran a DFT program and output the mulliken population analysis datas, such as the following: (I show only part of the data) ATOM # 1 ORBITAL ALPHA OCCUPATION 5s 0.0061 6s 0.3406 7s -.0419 4py 0.0827 4pz 0.0827 4px 0.0827 5py 0.7021 5pz 0.7021 5px 0.7021 6py 0.2155 6pz 0.2155 6px 0.2152 4d-2 0.7892 4d-1 0.7898 4d+0 0.7906 4d+1 0.7895 4d+2 0.7909 5d-2 0.1637 5d-1 0.1635 5d+0 0.1633 5d+1 0.1637 5d+2 0.1633 6d-2 0.0397 6d-1 0.0409 6d+0 0.0405 6d+1 0.0399 6d+2 0.0395 However, the program seems not provide any information on energy value of the basis function orbitals, such as "6s" or "4d+2". I wonder how one can obtain it from the program?By the way, i use a software named "deMon2k" for doing dft calculations.I am appreciated if you could provide me with any ideas, thanks. Best Yen [/QUOTE]
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Atomic and Condensed Matter
How to calculate the basis function energy from DFT programs?
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