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FORCING SOSCF calculation
Dominic P. Guaņa
organicchemistry_01@yahoo.com.ph
in my experience SOSCF is faster than DIIS... ...I am using a SOSCF for calculation, suddenly the program terminates with an error stating problem in huge norm? In PES it went smoothly but if i do a single point energy calculation for every steps that error occurs... ...still i want SOSCF to do it for the consistency of the calculation. HELP with this.Thanxs in Advance.
[ This message was edited on Wed Nov 4 '09 at 7:19am by the author ]
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Wed Nov 4 '09 7:19am
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