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September 2017

15.09 SIC Code - Energy Testing

Submitted by yyamamoto on Tue, 09/19/2017 - 18:36

Comparison of 15.09 FLO-SIC code against Perfect code. Energies of first and second iterations are compared.
Discrepancy at the first iteration tells you SIC energy calculation is wrong, and discrepancy at the second iteration tells you SIC matrix is calculated wrong.

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15.09 SIC Code - Carbon Atom FOD Optimization

Submitted by yyamamoto on Tue, 09/19/2017 - 21:10

FOD optimization of a carbon atom. The geometry is taken from CMU compare directory.

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15.09 SIC code - FOD Force testing

Submitted by yyamamoto on Tue, 09/19/2017 - 21:56

Comparison of FOD forces from 1509 code against Perfect code.

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