[molpro-user] Asymptotic

Łukasz Rajchel lrajchel1981 at gmail.com
Tue Apr 21 08:34:03 BST 2009

Dear Molpro Users,

there seems to be a small hack concerning asymptotic correction  
calculation in DFT. Clearly, if one wants to include that, say using:

{rks,PBEX; asymp,0.3; wf,18,1,0; start,h0; orbital,$CA; maxit,1000}

everythig works fine - the GRAC scheme is employed. However, it one  
wants to turn off the AC and simply changes the previous input to:

{rks,PBEX; asymp,0.0; wf,18,1,0; start,h0; orbital,$CA; maxit,1000}

then the results will be different that those from the following one:

{rks,PBEX; wf,18,1,0; start,h0; orbital,$CA; maxit,1000}

That's probably due to the fact that in the asymp,0.0 case, the AC  
will still be turned on, with other non-zero GRAC parameters (p1 = 1 /  
2, p2 = 40, beta = 0.05).

Best regards,

Łukasz Rajchel
Quantum Chemistry Laboratory
Warsaw University

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