[molpro-user] velocity of light in DKH
zorkzou at yahoo.com.cn
Sun Feb 5 06:32:33 GMT 2012
It seems the velocity of light in src/util/aoint.F is not accurate. For DKH calculations of heavy atom systems, it may result in a small energy difference. For example, nobelium atom by DKH2-HF/SARC,
E=-36534.4080737, c=137.036000000 (present value)
E=-36534.4088571, c=137.035989500 (an old value used by gamess, dirac, nwchem, orca, ...)
E=-36534.4080976, c=137.035999679 (a value used by gaussian09)
Would you please update this constant or set up an option to select the values? Thanks.
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