[molpro-user] Asymptotic

[Łukasz Rajchel]

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
http://tiger.chem.uw.edu.pl/staff/lrajchel/index.html