[molpro-user] here is my input
Peter Knowles
knowlespj at Cardiff.ac.uk
Thu Oct 20 09:03:20 BST 2005
I guess a key issue here is that you have to decide whether or not you wish to correlate the sodium 2s and 2p orbitals. Without doing so, the concept of a correlated counterpoise calculation for Na^+ is somewhat interesting, and your earlier query hangs on this question. See http://www.molpro.net/info/current//doc/manual/node278.html
Peter
--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email: KnowlesPJ at Cardiff.ac.uk Web: http://www.cf.ac.uk/chemy/staff/knowles.html
>>> "erol yildirim" <eroly99 at hotmail.com> 20/10/2005 08:53 >>>
there must be basis set problem as you indicate or wf and occ problem that I
do not know how to write it exactly.
thank you
memory,60,m
gprint,orbital,basis
geometry
ang
Na
He Na r(i)
end
r=[2.0,2.1,2.2,2.3,2.4,2.5,2.6]
basis
Default=av5z
He=av5z
Na={s,NA,0.122400000E+07,0.183200000E+06,0.417000000E+05,0.118100000E+05,0.385300000E+04,0.139100000E+04,0.542500000E+03,0.224900000E+03,0.979300000E+02,0.44
3100000E+02,0.206500000E+02,0.972900000E+01,0.422800000E+01,0.196900000E+01,0.889000000E+00,0.396400000E+00,0.699300000E-01,0.328900000E-01,0.161200000E-01
c,1.19, 0.500000000E-05, 0.370000000E-04, 0.196000000E-03, 0.827000000E-03,
0.300300000E-02, 0.970300000E-02, 0.282340000E-01, 0.732060000E-01,
0.162897000E+
00, 0.288708000E+00, 0.346829000E+00, 0.206865000E+00,
0.328010000E-01,-0.648000000E-03, 0.145900000E-02,-0.178000000E-03,
0.910000000E-04,-0.830000000E-04,
0.290000000E-04
c,1.19,-0.100000000E-05,-0.900000000E-05,-0.480000000E-04,-0.202000000E-03,-0.736000000E-03,-0.238700000E-02,-0.705000000E-02,-0.187860000E-01,-0.446150000E-
01,-0.897740000E-01,-0.142940000E+00,-0.124315000E+00, 0.999650000E-01,
0.417080000E+00, 0.475123000E+00, 0.163268000E+00,
0.309500000E-02,-0.155300000E-02,
0.558000000E-03
c,2.19, 0.100000000E-05, 0.700000000E-05, 0.300000000E-04, 0.111000000E-03,
0.359000000E-03, 0.106300000E-02, 0.282700000E-02, 0.676700000E-02,
0.136480000E-
01, 0.222810000E-01,
0.196010000E-01,-0.167710000E-01,-0.773730000E-01,-0.113501000E+00,-0.139130000E+00,
0.440083000E+00, 0.538952000E+00, 0.133889000E+00
c,16.16, 0.100000000E+01
c,17.17, 0.100000000E+01
c,18.18, 0.100000000E+01
c,19.19, 0.100000000E+01
p,NA,0.413400000E+03,0.979800000E+02,0.313700000E+02,0.116200000E+02,0.467100000E+01,0.191800000E+01,0.777500000E+00,0.301300000E+00,0.227500000E+00,0.752700
000E-01,0.312600000E-01,0.134200000E-01
c,1.12, 0.908000000E-03, 0.741800000E-02, 0.357460000E-01, 0.118520000E+00,
0.261403000E+00, 0.378395000E+00, 0.334632000E+00,
0.126844000E+00,-0.147120000E-
01, 0.568600000E-02,-0.171000000E-02, 0.547000000E-03
c,1.12,-0.900000000E-04,-0.739000000E-03,-0.357300000E-02,-0.120140000E-01,-0.267180000E-01,-0.392750000E-01,-0.376080000E-01,-0.433230000E-01,
0.518000000E-
01, 0.260194000E+00, 0.549681000E+00, 0.281872000E+00
c,9.9, 0.100000000E+01
c,10.10, 0.100000000E+01
c,11.11, 0.100000000E+01
c,12.12, 0.100000000E+01
d,NA,0.273400000E+00,0.153800000E+00,0.865000000E-01,0.487000000E-01
c,1.1, 0.100000000E+01
c,2.2, 0.100000000E+01
c,3.3, 0.100000000E+01
c,4.4, 0.100000000E+01
f,NA,0.400000000E+00,0.191200000E+00,0.103600000E+00
c,1.1, 0.100000000E+01
c,2.2, 0.100000000E+01
c,3.3, 0.100000000E+01
g,NA,0.425000000E+00,0.172200000E+00
c,1.1, 0.100000000E+01
c,2.2, 0.100000000E+01
h,NA,0.200000000E+00
c,1.1, 0.100000000E+01
}
end
do i=1,#r
text,separate calculation for na
geometry={na} !geometry for na alone
set,charge=1
hf
wf,10,1,0
occ,3,1,1 !HF for na
ccsd(t) !CCSD(T) for na
e_na_inf(i)=energy !save energy in variable e_na_inf
enddo
do i=1,#r
text,cp calculation for he
geometry
ang
Na
He Na r(i)
end
dummy,na !make na dummy
hf !scf for he
ccsd(t) !CCSD(T) for he
e_he(i)=energy !save energy in variable e_he
enddo
do i=1,#r
text,separate calculation for he
geometry={he} !geometry for he alone
hf
ccsd(t) !CCSD(T) for he
e_he_inf(i)=energy !save energy in variable e_he_inf
enddo
do i=1,#r
text,cp calculation for complex
geometry
ang
Na
He Na r(i)
end
set,charge=1
hf;wf,12,1,0 !HF for total system
ccsd(t) !CCSD(T) for total system
e_nahe(i)=energy !save energy in variable e_nahe
enddo
do i=1,#r
text,cp calculation for na
geometry
ang
Na
He Na r(i)
end
set,charge=1
dummy,he
hf
wf,10,1,0
occ,4,1,0
ccsd(t) !CCSD(T)
e_na(i)=energy !save energy in variable e_na
enddo
do i=1,#r
de(i)=(e_nahe(i)-e_he_inf(i)-e_na_inf(i))*tocm !compute
uncorrected interaction energy
de_cp(i)=(e_nahe(i)-e_he(i)-e_na(i))*tocm !compute
counter-poise corrected interaction energy
bsse_na(i)=(e_na(i)-e_na_inf(i))*tocm !BSSE for na
bsse_he(i)=(e_he-e_he_inf)*tocm !BSSE for he
bsse_tot(i)=bsse_na(i)+bsse_he(i) !total BSSE
enddo
table,r,de(i),de_cp(i),bsse_tot(i)
head, r,uncor PE,Cor PE,BSSE
save,nahe.tab
title,results for NaHe, basis $basis
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