[molpro-user] RHF Doesn't converge

[Aulia Sukma Hutama]

Dear Molpro User,

I am trying to calculate the atom-molecule system using CCSD(T). However,
the RHF doesn't converge. I have followed the tutorial to use the
levelshift, freezing occupation orbital, increasing DIIS, start from
smaller basis set, but none of them working. Maybe, the last thing is use
the MCSCF. I have browsed to this mailing list and found this thread.

http://www.molpro.net/pipermail/molpro-user/2010-May/003756.html

But, for me it is not clear how to use this multi card. How I should
specify the number of occ, closed and/or frozen etc. I also have browsed
the tutorial, but I can't get any reference how I should put these number
for my system. What I want is the ground state of the system. Are there any
tips? Here I copy the input file. Your helps are much appreciated.

PS: This geometry is correct. I want to calculate when the F atom is a
little bit far away from the coronene (C24H12) molecule. The symmetry of
the system is Cs.

Regards,

Aulia

***,Coronene-F ROCCSD(T)

memory,3000,M

geometry={

37

Coronene-Fluorine

 C                  0.00377700    3.61857400    1.25075200

 C                 -0.02396100    2.93088400    0.00000000

 C                 -0.08211700    1.51041400    0.00000000

 C                 -0.11293700    0.79641300    1.23792200

 C                 -0.08701600    1.50742500    2.47136100

 C                 -0.02670100    2.93338200    2.44086200

 C                 -0.11293700    0.79641300   -1.23792200

 C                 -0.16984000   -0.62887500    1.23917000

 C                 -0.16984000   -0.62887500   -1.23917000

 C                 -0.24758200   -2.77602400    0.00000000

 C                 -0.28257300   -3.45871800    1.24901100

 C                 -0.26699800   -2.76707400    2.43670500

 C                 -0.20784700   -1.33970000    2.46852300

 C                 -0.18160600   -0.60565200    3.68799700

 C                 -0.12195100    0.76998800    3.68887100

 H                 -0.10046600    1.31715800    4.63456200

 H                 -0.20741200   -1.15448400    4.63252800

 H                  0.05006000    4.71037200    1.24666000

 H                 -0.00446400    3.47705500    3.38855400

 H                 -0.32238000   -4.55037800    1.24866000

 H                 -0.29501100   -3.30909800    3.38527200

 C                  0.00377700    3.61857400   -1.25075200

 C                 -0.02670100    2.93338200   -2.44086200

 C                 -0.08701600    1.50742500   -2.47136100

 H                  0.05006000    4.71037200   -1.24666000

 H                 -0.00446400    3.47705500   -3.38855400

 C                 -0.12195100    0.76998800   -3.68887100

 C                 -0.18160600   -0.60565200   -3.68799700

 C                 -0.20784700   -1.33970000   -2.46852300

 H                 -0.10046600    1.31715800   -4.63456200

 H                 -0.20741200   -1.15448400   -4.63252800

 C                 -0.28257300   -3.45871800   -1.24901100

 H                 -0.32238000   -4.55037800   -1.24866000

 C                 -0.26699800   -2.76707400   -2.43670500

 H                 -0.29501100   -3.30909800   -3.38527200

 C                 -0.19755500   -1.34323500    0.00000000

 F                  2.50121600   -1.42473800    0.00000000



}

BASIS=CC-PVDZ

int;

{rhf;wf,165,1,1}


rccsd(t);
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