[molpro-user] {SPAM}? Diabatization with different symmetries
muskatel at fh.huji.ac.il
muskatel at fh.huji.ac.il
Wed Dec 30 10:39:04 GMT 2009
Dear Molpro users,
I need to do multi+mrci procedure with diabatization process. I follow
the example given in the manual.
The problem: In the example given in the manual there is calc. only
with states which belong to the same symmetry. What I try to do
includes 4 different symmetries (4 states at each symmetry). I don't
know how to save the wavefunctions: can I save all ci results in the
same file (refci, savci) or do I need to make a different file for
each symmetry for the ddr to work? What is the right syntax for that?
I put here my input.
Best Regards,
Harel Muskatel.
The Hebrew University in Jerusalem.
------------------
memory, 2000 m
file,2,N2_16states_diab.wfu
gprint,civectors
gexpec,dm,qm, velo
GTHRESH,THROVL=1.d-9
R=2.6
! Ref. Geometry in a.u
geometry={n1;n2,n1,R}
basis=6-31+G*
reforb=2140.2
!Orbital dumprecord at reference geometry
refci=6000.2
!MRCI record at reference geometry
savci=6100.2
!MRCI record at displaced geometries
text,compute wavefunction at reference geometry
closed,1,0,0,0,1,0,0,0;
occ,5,2,2,0,3,1,1,0;
{hf;wf,14,1,0;
orbital,2100.2}
{multi;
occ,5,2,2,0,3,1,1,0;
closed,1,0,0,0,1,0,0,0;
wf,14,1,0;state,4; wf,14,2,0;state,4; wf,14,5,0;state,4;
wf,14,6,0;state,4; maxit,200; ! 16 states
orbital, ignore
orbital, NOCHECK
natorb,reforb
!Save reference orbitals on reforb
noextra}
!Dont use extra symmetries
{ci;occ,5,2,2,,3,1,1;closed,1,,,,1;
!MRCI at reference geometry
wf,14,1,0;state,4;
option,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital,reforb
!Use orbitals from previous CASSCF
save,refci}
!Save MRCI wavefunction
{ci;occ,5,2,2,,3,1,1;closed,1,,,,1;
!MRCI at reference geometry
wf,14,2,0;state,4;
option,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital,reforb
!Use orbitals from previous CASSCF
save,refci}
{ci;occ,5,2,2,,3,1,1;closed,1,,,,1;
!MRCI at reference geometry
wf,14,5,0;state,4;
option,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital,reforb
!Use orbitals from previous CASSCF
save,refci}
{ci;occ,5,2,2,,3,1,1;closed,1,,,,1;
!MRCI at reference geometry
wf,14,6,0;state,4;
option,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital,reforb
!Use orbitals from previous CASSCF
save,refci}
Text,Displaced geometries
do i=7,25
!Loop over different r values
data,truncate,savci+1;
!truncate dumpfile after reference
IF (i.LT.16) then
r1(i)=1.8+0.05*(i-1)
ENDIF
IF (i.GT.15) then
r1(i)=2.6+0.1*(i-16)
ENDIF
R=r1(i)
{multi;occ,5,2,2,,3,1,1;closed,1,,,,1;
wf,14,1,0;state,4; wf,14,2,0;state,4; wf,14,5,0;state,4;
wf,14,6,0;state,4; !WF definition
start,reforb
!Starting orbitals
orbital, ignore
orbital, NOCHECK
orbital,3140.2;
!Dump record for orbitals
diab,reforb
!Generate diabatic orbitals relative to reference geometry
noextra}
!Dont use extra symmetries
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,1,0; state,1,1;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7101.2;
}
DATA, COPY, 7101.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,1,0; state,1,2;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7102.2;
}
DATA, COPY, 7102.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,1,0; state,1,3;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7103.2;
}
DATA, COPY, 7103.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,1,0; state,1,4;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7104.2;
}
DATA, COPY, 7104.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,2,0; state,1,1;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7105.2;
}
DATA, COPY, 7105.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,2,0; state,1,2;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7106.2;
}
DATA, COPY, 7106.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,2,0; state,1,3;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7107.2;
}
DATA, COPY, 7107.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,2,0; state,1,4;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7108.2;
}
DATA, COPY, 7108.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,5,0; state,1,1;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7109.2;
}
DATA, COPY, 7109.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,5,0; state,1,2;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7110.2;
}
DATA, COPY, 7110.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,5,0; state,1,3;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7111.2;
}
DATA, COPY, 7111.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,5,0; state,1,4;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7112.2;
}
DATA, COPY, 7112.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,6,0; state,1,1;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7113.2;
}
DATA, COPY, 7113.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,6,0; state,1,2;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7114.2;
}
DATA, COPY, 7114.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,6,0; state,1,3;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7115.2;
}
DATA, COPY, 7115.2, 6100.2
{ci ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1;
wf,14,6,0; state,1,4;
option,nstati=10,maxiti=200,maxit= 200;
orbital , NOCHECK ;
orbital , diabatic;
save, 7116.2;
}
DATA, COPY, 7116.2, 6100.2
e1(i)=energy(1)
!Save adiabatic energies
e2(i)=energy(2)
e3(i)=energy(3)
e4(i)=energy(4)
e5(i)=energy(5)
e6(i)=energy(6)
e7(i)=energy(7)
e8(i)=energy(8)
e9(i)=energy(9)
e10(i)=energy(10)
e11(i)=energy(11)
e12(i)=energy(12)
e13(i)=energy(13)
e14(i)=energy(14)
e15(i)=energy(15)
e16(i)=energy(16)
ci;trans, 7101.2, 7102.2, dm,qm, velo;
ci;trans, 7101.2, 7103.2, dm,qm, velo;
ci;trans, 7101.2, 7104.2, dm,qm, velo;
ci;trans, 7101.2, 7105.2, dm,qm, velo;
ci;trans, 7101.2, 7106.2, dm,qm, velo;
ci;trans, 7101.2, 7107.2, dm,qm, velo;
ci;trans, 7101.2, 7108.2, dm,qm, velo;
ci;trans, 7101.2, 7109.2, dm,qm, velo;
ci;trans, 7101.2, 7110.2, dm,qm, velo;
ci;trans, 7101.2, 7111.2, dm,qm, velo;
ci;trans, 7101.2, 7112.2, dm,qm, velo;
ci;trans, 7101.2, 7113.2, dm,qm, velo;
ci;trans, 7101.2, 7114.2, dm,qm, velo;
ci;trans, 7101.2, 7115.2, dm,qm, velo;
ci;trans, 7101.2, 7116.2, dm,qm, velo;
ci;trans, 7102.2, 7103.2, dm,qm, velo;
ci;trans, 7102.2, 7104.2, dm,qm, velo;
ci;trans, 7102.2, 7105.2, dm,qm, velo;
ci;trans, 7102.2, 7106.2, dm,qm, velo;
ci;trans, 7102.2, 7107.2, dm,qm, velo;
ci;trans, 7102.2, 7108.2, dm,qm, velo;
ci;trans, 7102.2, 7109.2, dm,qm, velo;
ci;trans, 7102.2, 7110.2, dm,qm, velo;
ci;trans, 7102.2, 7111.2, dm,qm, velo;
ci;trans, 7102.2, 7112.2, dm,qm, velo;
ci;trans, 7102.2, 7113.2, dm,qm, velo;
ci;trans, 7102.2, 7114.2, dm,qm, velo;
ci;trans, 7102.2, 7115.2, dm,qm, velo;
ci;trans, 7102.2, 7116.2, dm,qm, velo;
ci;trans, 7103.2, 7104.2, dm,qm, velo;
ci;trans, 7103.2, 7105.2, dm,qm, velo;
ci;trans, 7103.2, 7106.2, dm,qm, velo;
ci;trans, 7103.2, 7107.2, dm,qm, velo;
ci;trans, 7103.2, 7108.2, dm,qm, velo;
ci;trans, 7103.2, 7109.2, dm,qm, velo;
ci;trans, 7103.2, 7110.2, dm,qm, velo;
ci;trans, 7103.2, 7111.2, dm,qm, velo;
ci;trans, 7103.2, 7112.2, dm,qm, velo;
ci;trans, 7103.2, 7113.2, dm,qm, velo;
ci;trans, 7103.2, 7114.2, dm,qm, velo;
ci;trans, 7103.2, 7115.2, dm,qm, velo;
ci;trans, 7103.2, 7116.2, dm,qm, velo;
ci;trans, 7104.2, 7105.2, dm,qm, velo;
ci;trans, 7104.2, 7106.2, dm,qm, velo;
ci;trans, 7104.2, 7107.2, dm,qm, velo;
ci;trans, 7104.2, 7108.2, dm,qm, velo;
ci;trans, 7104.2, 7109.2, dm,qm, velo;
ci;trans, 7104.2, 7110.2, dm,qm, velo;
ci;trans, 7104.2, 7111.2, dm,qm, velo;
ci;trans, 7104.2, 7112.2, dm,qm, velo;
ci;trans, 7104.2, 7113.2, dm,qm, velo;
ci;trans, 7104.2, 7114.2, dm,qm, velo;
ci;trans, 7104.2, 7115.2, dm,qm, velo;
ci;trans, 7104.2, 7116.2, dm,qm, velo;
ci;trans, 7105.2, 7106.2, dm,qm, velo;
ci;trans, 7105.2, 7107.2, dm,qm, velo;
ci;trans, 7105.2, 7108.2, dm,qm, velo;
ci;trans, 7105.2, 7109.2, dm,qm, velo;
ci;trans, 7105.2, 7110.2, dm,qm, velo;
ci;trans, 7105.2, 7111.2, dm,qm, velo;
ci;trans, 7105.2, 7112.2, dm,qm, velo;
ci;trans, 7105.2, 7113.2, dm,qm, velo;
ci;trans, 7105.2, 7114.2, dm,qm, velo;
ci;trans, 7105.2, 7115.2, dm,qm, velo;
ci;trans, 7105.2, 7116.2, dm,qm, velo;
ci;trans, 7106.2, 7107.2, dm,qm, velo;
ci;trans, 7106.2, 7108.2, dm,qm, velo;
ci;trans, 7106.2, 7109.2, dm,qm, velo;
ci;trans, 7106.2, 7110.2, dm,qm, velo;
ci;trans, 7106.2, 7111.2, dm,qm, velo;
ci;trans, 7106.2, 7112.2, dm,qm, velo;
ci;trans, 7106.2, 7113.2, dm,qm, velo;
ci;trans, 7106.2, 7114.2, dm,qm, velo;
ci;trans, 7106.2, 7115.2, dm,qm, velo;
ci;trans, 7106.2, 7116.2, dm,qm, velo;
ci;trans, 7107.2, 7108.2, dm,qm, velo;
ci;trans, 7107.2, 7109.2, dm,qm, velo;
ci;trans, 7107.2, 7110.2, dm,qm, velo;
ci;trans, 7107.2, 7111.2, dm,qm, velo;
ci;trans, 7107.2, 7112.2, dm,qm, velo;
ci;trans, 7107.2, 7113.2, dm,qm, velo;
ci;trans, 7107.2, 7114.2, dm,qm, velo;
ci;trans, 7107.2, 7115.2, dm,qm, velo;
ci;trans, 7107.2, 7116.2, dm,qm, velo;
ci;trans, 7108.2, 7109.2, dm,qm, velo;
ci;trans, 7108.2, 7110.2, dm,qm, velo;
ci;trans, 7108.2, 7111.2, dm,qm, velo;
ci;trans, 7108.2, 7112.2, dm,qm, velo;
ci;trans, 7108.2, 7113.2, dm,qm, velo;
ci;trans, 7108.2, 7114.2, dm,qm, velo;
ci;trans, 7108.2, 7115.2, dm,qm, velo;
ci;trans, 7108.2, 7116.2, dm,qm, velo;
ci;trans, 7109.2, 7110.2, dm,qm, velo;
ci;trans, 7109.2, 7111.2, dm,qm, velo;
ci;trans, 7109.2, 7112.2, dm,qm, velo;
ci;trans, 7109.2, 7113.2, dm,qm, velo;
ci;trans, 7109.2, 7114.2, dm,qm, velo;
ci;trans, 7109.2, 7115.2, dm,qm, velo;
ci;trans, 7109.2, 7116.2, dm,qm, velo;
ci;trans, 7110.2, 7111.2, dm,qm, velo;
ci;trans, 7110.2, 7112.2, dm,qm, velo;
ci;trans, 7110.2, 7113.2, dm,qm, velo;
ci;trans, 7110.2, 7114.2, dm,qm, velo;
ci;trans, 7110.2, 7115.2, dm,qm, velo;
ci;trans, 7110.2, 7116.2, dm,qm, velo;
ci;trans, 7111.2, 7112.2, dm,qm, velo;
ci;trans, 7111.2, 7113.2, dm,qm, velo;
ci;trans, 7111.2, 7114.2, dm,qm, velo;
ci;trans, 7111.2, 7115.2, dm,qm, velo;
ci;trans, 7111.2, 7116.2, dm,qm, velo;
ci;trans, 7112.2, 7113.2, dm,qm, velo;
ci;trans, 7112.2, 7114.2, dm,qm, velo;
ci;trans, 7112.2, 7115.2, dm,qm, velo;
ci;trans, 7112.2, 7116.2, dm,qm, velo;
ci;trans, 7113.2, 7114.2, dm,qm, velo;
ci;trans, 7113.2, 7115.2, dm,qm, velo;
ci;trans, 7113.2, 7116.2, dm,qm, velo;
ci;trans, 7114.2, 7115.2, dm,qm, velo;
ci;trans, 7114.2, 7116.2, dm,qm, velo;
ci;trans, 7115.2, 7116.2, dm,qm, velo;
{ci;trans,savci,savci
!Compute transition densities at R2
dm,7000.2}
!Save transition densities on this record
{ci;trans,savci,refci;
!Compute transition densities between R2 and R1
dm,7100.2}
!Save transition densities on this record
{ddr
density,7000.2,7100.2
!Densities for <R2||R2> and <R2||R1>
orbital,3140.2,2140.2
!Orbitals for <R2||R2> and <R2||R1>
energy,e1(i),e2(i),e3(i),e4(i),e5(i),e6(i),e7(i),e8(i),e9(i),e10(i),e11(i)\
,e12(i),e13(i),e14(i),e15(i),e16(i)
!Adiabatic energi
mixing, 1.1,2.1,3.1,4.1,1.2,2.2,3.2,4.2,1.5,2.5,3.5,4.5,1.6,2.6,3.6,4.6
}
h11ci(i)=hdiaci(1)
!Diabatic energies obtained from ci vectors only
h21ci(i)=hdiaci(2)
h22ci(i)=hdiaci(3)
h31ci(i)=hdiaci(4)
h32ci(i)=hdiaci(5)
h33ci(i)=hdiaci(6)
h41ci(i)=hdiaci(7)
h42ci(i)=hdiaci(8)
h43ci(i)=hdiaci(9)
h44ci(i)=hdiaci(10)
h51ci(i)=hdiaci(11)
h52ci(i)=hdiaci(12)
h53ci(i)=hdiaci(13)
h54ci(i)=hdiaci(14)
h55ci(i)=hdiaci(15)
h61ci(i)=hdiaci(16)
h62ci(i)=hdiaci(17)
h63ci(i)=hdiaci(18)
h64ci(i)=hdiaci(19)
h65ci(i)=hdiaci(20)
h66ci(i)=hdiaci(21)
h71ci(i)=hdiaci(22)
h72ci(i)=hdiaci(23)
h73ci(i)=hdiaci(24)
h74ci(i)=hdiaci(25)
h75ci(i)=hdiaci(26)
h76ci(i)=hdiaci(27)
h77ci(i)=hdiaci(28)
h81ci(i)=hdiaci(29)
h82ci(i)=hdiaci(30)
h83ci(i)=hdiaci(31)
h84ci(i)=hdiaci(32)
h85ci(i)=hdiaci(33)
h86ci(i)=hdiaci(34)
h87ci(i)=hdiaci(35)
h88ci(i)=hdiaci(36)
h91ci(i)=hdiaci(37)
h92ci(i)=hdiaci(38)
h93ci(i)=hdiaci(39)
h94ci(i)=hdiaci(40)
h95ci(i)=hdiaci(41)
h96ci(i)=hdiaci(42)
h97ci(i)=hdiaci(43)
h98ci(i)=hdiaci(44)
h99ci(i)=hdiaci(45)
h101ci(i)=hdiaci(46)
h102ci(i)=hdiaci(47)
h103ci(i)=hdiaci(48)
h104ci(i)=hdiaci(49)
h105ci(i)=hdiaci(50)
h106ci(i)=hdiaci(51)
h107ci(i)=hdiaci(52)
h108ci(i)=hdiaci(53)
h109ci(i)=hdiaci(54)
h1010ci(i)=hdiaci(55)
h111ci(i)=hdiaci(56)
h112ci(i)=hdiaci(57)
h113ci(i)=hdiaci(58)
h114ci(i)=hdiaci(59)
h115ci(i)=hdiaci(60)
h116ci(i)=hdiaci(61)
h117ci(i)=hdiaci(62)
h118ci(i)=hdiaci(63)
h119ci(i)=hdiaci(64)
h1110ci(i)=hdiaci(65)
h1111ci(i)=hdiaci(66)
h121ci(i)=hdiaci(67)
h122ci(i)=hdiaci(68)
h123ci(i)=hdiaci(69)
h124ci(i)=hdiaci(70)
h125ci(i)=hdiaci(71)
h126ci(i)=hdiaci(72)
h127ci(i)=hdiaci(73)
h128ci(i)=hdiaci(74)
h129ci(i)=hdiaci(75)
h1210ci(i)=hdiaci(76)
h1211ci(i)=hdiaci(77)
h1212ci(i)=hdiaci(78)
h131ci(i)=hdiaci(79)
h132ci(i)=hdiaci(80)
h133ci(i)=hdiaci(81)
h134ci(i)=hdiaci(82)
h135ci(i)=hdiaci(83)
h136ci(i)=hdiaci(84)
h137ci(i)=hdiaci(85)
h138ci(i)=hdiaci(86)
h139ci(i)=hdiaci(87)
h1310ci(i)=hdiaci(88)
h1311ci(i)=hdiaci(89)
h1312ci(i)=hdiaci(90)
h1313ci(i)=hdiaci(91)
h141ci(i)=hdiaci(92)
h142ci(i)=hdiaci(93)
h143ci(i)=hdiaci(94)
h144ci(i)=hdiaci(95)
h145ci(i)=hdiaci(96)
h146ci(i)=hdiaci(97)
h147ci(i)=hdiaci(98)
h148ci(i)=hdiaci(99)
h149ci(i)=hdiaci(100)
h1410ci(i)=hdiaci(101)
h1411ci(i)=hdiaci(102)
h1412ci(i)=hdiaci(103)
h1413ci(i)=hdiaci(104)
h1414ci(i)=hdiaci(105)
h151ci(i)=hdiaci(106)
h152ci(i)=hdiaci(107)
h153ci(i)=hdiaci(108)
h154ci(i)=hdiaci(109)
h155ci(i)=hdiaci(110)
h156ci(i)=hdiaci(111)
h157ci(i)=hdiaci(112)
h158ci(i)=hdiaci(113)
h159ci(i)=hdiaci(114)
h1510ci(i)=hdiaci(115)
h1511ci(i)=hdiaci(116)
h1512ci(i)=hdiaci(117)
h1513ci(i)=hdiaci(118)
h1514ci(i)=hdiaci(119)
h1515ci(i)=hdiaci(120)
h161ci(i)=hdiaci(121)
h162ci(i)=hdiaci(122)
h163ci(i)=hdiaci(123)
h164ci(i)=hdiaci(124)
h165ci(i)=hdiaci(125)
h166ci(i)=hdiaci(126)
h167ci(i)=hdiaci(127)
h168ci(i)=hdiaci(128)
h169ci(i)=hdiaci(129)
h1610ci(i)=hdiaci(130)
h1611ci(i)=hdiaci(131)
h1612ci(i)=hdiaci(132)
h1613ci(i)=hdiaci(133)
h1614ci(i)=hdiaci(134)
h1615ci(i)=hdiaci(135)
h1616ci(i)=hdiaci(136)
h11(i)=hdia(1)
!Diabatic energies obtained from total overlap
h21(i)=hdia(2)
h22(i)=hdia(3)
h31(i)=hdia(4)
h32(i)=hdia(5)
h33(i)=hdia(6)
h41(i)=hdia(7)
h42(i)=hdia(8)
h43(i)=hdia(9)
h44(i)=hdia(10)
h51(i)=hdia(11)
h52(i)=hdia(12)
h53(i)=hdia(13)
h54(i)=hdia(14)
h55(i)=hdia(15)
h61(i)=hdia(16)
h62(i)=hdia(17)
h63(i)=hdia(18)
h64(i)=hdia(19)
h65(i)=hdia(20)
h66(i)=hdia(21)
h71(i)=hdia(22)
h72(i)=hdia(23)
h73(i)=hdia(24)
h74(i)=hdia(25)
h75(i)=hdia(26)
h76(i)=hdia(27)
h77(i)=hdia(28)
h81(i)=hdia(29)
h82(i)=hdia(30)
h83(i)=hdia(31)
h84(i)=hdia(32)
h85(i)=hdia(33)
h86(i)=hdia(34)
h87(i)=hdia(35)
h88(i)=hdia(36)
h91(i)=hdia(37)
h92(i)=hdia(38)
h93(i)=hdia(39)
h94(i)=hdia(40)
h95(i)=hdia(41)
h96(i)=hdia(42)
h97(i)=hdia(43)
h98(i)=hdia(44)
h99(i)=hdia(45)
h101(i)=hdia(46)
h102(i)=hdia(47)
h103(i)=hdia(48)
h104(i)=hdia(49)
h105(i)=hdia(50)
h106(i)=hdia(51)
h107(i)=hdia(52)
h108(i)=hdia(53)
h109(i)=hdia(54)
h1010(i)=hdia(55)
h111(i)=hdia(56)
h112(i)=hdia(57)
h113(i)=hdia(58)
h114(i)=hdia(59)
h115(i)=hdia(60)
h116(i)=hdia(61)
h117(i)=hdia(62)
h118(i)=hdia(63)
h119(i)=hdia(64)
h1110(i)=hdia(65)
h1111(i)=hdia(66)
h121(i)=hdia(67)
h122(i)=hdia(68)
h123(i)=hdia(69)
h124(i)=hdia(70)
h125(i)=hdia(71)
h126(i)=hdia(72)
h127(i)=hdia(73)
h128(i)=hdia(74)
h129(i)=hdia(75)
h1210(i)=hdia(76)
h1211(i)=hdia(77)
h1212(i)=hdia(78)
h131(i)=hdia(79)
h132(i)=hdia(80)
h133(i)=hdia(81)
h134(i)=hdia(82)
h135(i)=hdia(83)
h136(i)=hdia(84)
h137(i)=hdia(85)
h138(i)=hdia(86)
h139(i)=hdia(87)
h1310(i)=hdia(88)
h1311(i)=hdia(89)
h1312(i)=hdia(90)
h1313(i)=hdia(91)
h141(i)=hdia(92)
h142(i)=hdia(93)
h143(i)=hdia(94)
h144(i)=hdia(95)
h145(i)=hdia(96)
h146(i)=hdia(97)
h147(i)=hdia(98)
h148(i)=hdia(99)
h149(i)=hdia(100)
h1410(i)=hdia(101)
h1411(i)=hdia(102)
h1412(i)=hdia(103)
h1413(i)=hdia(104)
h1414(i)=hdia(105)
h151(i)=hdia(106)
h152(i)=hdia(107)
h153(i)=hdia(108)
h154(i)=hdia(109)
h155(i)=hdia(110)
h156(i)=hdia(111)
h157(i)=hdia(112)
h158(i)=hdia(113)
h159(i)=hdia(114)
h1510(i)=hdia(115)
h1511(i)=hdia(116)
h1512(i)=hdia(117)
h1513(i)=hdia(118)
h1514(i)=hdia(119)
h1515(i)=hdia(120)
h161(i)=hdia(121)
h162(i)=hdia(122)
h163(i)=hdia(123)
h164(i)=hdia(124)
h165(i)=hdia(125)
h166(i)=hdia(126)
h167(i)=hdia(127)
h168(i)=hdia(128)
h169(i)=hdia(129)
h1610(i)=hdia(130)
h1611(i)=hdia(131)
h1612(i)=hdia(132)
h1613(i)=hdia(133)
h1614(i)=hdia(134)
h1615(i)=hdia(135)
h1616(i)=hdia(136)
{table,r,e1,e2,e3,e4 ,e5,e6,e7,e8,e9,e10,e11,e12,e13,e14,e15,e16,\
h11ci, h21ci, h22ci, h31ci, h32ci, h33ci, h41ci, h42ci, h43ci, h44ci,\
h51ci, h52ci, h53ci, h54ci, h55ci, h61ci, h62ci, h63ci, h64ci, h65ci,\
h66ci, h71ci, h72ci, h73ci, h74ci, h75ci, h76ci, h77ci, h81ci, h82ci,\
h83ci, h84ci, h85ci, h86ci, h87ci, h88ci, h91ci, h92ci, h93ci, h94ci,\
h95ci, h96ci, h97ci, h98ci, h99ci, h101ci, h102ci,h103ci, h104ci,\
h105ci, h106ci, h107ci, h108ci, h109ci, h1010ci, h111ci, h112ci, h113ci,\
h114ci, h115ci, h116ci, h117ci, h118ci, h119ci, h1110ci, h1111ci,\
h121ci, h122ci, h123ci, h124ci, h125ci, h126ci, h127ci, h128ci
title,Diabatic energies for H2S, obtained from CI-vectors
format,'(f10.2,14f14.8)'
sort,1}
{table,r,e1,e2,e3,e4 ,e5,e6,e7,e8,e9,e10,e11,e12,e13,e14,e15,e16,\
h129ci, h1210ci, h1211ci, h1212ci, h131ci, h132ci, h133ci, \
h134ci, h135ci, h136ci, h137ci, h138ci, h139ci, h1310ci, h1311ci, h1312ci,\
h1313ci, h141ci, h142ci,h143ci, h144ci, h145ci, h146ci, h147ci,\
h148ci, h149ci, h1410ci, h1411ci, h1412ci, h1413ci, h1414ci,
h151ci, h152ci,\
h153ci, h154ci, h155ci, h156ci, h157ci, h158ci, h159ci, h1510ci, \
h1511ci, h1512ci, h1513ci, h1514ci, h1515ci, h161ci, h162ci,
h163ci, h164ci,\
h165ci, h166ci, h167ci, h168ci, h169ci, h1610ci,h1611ci, h1612ci,\
h1613ci, h1614ci, h1615ci, h1616ci
title,Diabatic energies for H2S, obtained from CI-vectors
format,'(f10.2,14f14.8)'
sort,1}
{table,r,e1,e2,e3,e4,e5,e6,e7,e8,e9,e10,e11,e12,e13,e14,e15,e16,\
h11, h21, h22, h31, h32, h33, h41, h42, h43, h44, h51, \
h52, h53, h54, h55, h61, h62, h63, h64, h65,\
h66, h71, h72, h73, h74, h75, h76, h77, h81, h82, h83,\
h84, h85, h86, h87, h88, h91, h92, h93, h94,\
h95, h96, h97, h98, h99, h101, h102,h103, h104, h105, h106,\
h107, h108, h109, h1010, h111, h112, h113,\
h114, h115, h116, h117, h118, h119, h1110, h1111,\
h121, h122, h123, h124, h125, h126, h127, h128
title,Diabatic energies for H2S, obtained from CI-vectors and
orbital correction
format,'(f10.2,14f14.8)'
sort,1}
{table,r,e1,e2,e3,e4,e5,e6,e7,e8,e9,e10,e11,e12,e13,e14,e15,e16,\
h129, h1210, h1211, h1212, h131, h132, h133, h134,\
h135, h136, h137, h138, h139, h1310, h1311, h1312,\
h1313, h141, h142,h143, h144, h145, h146, h147, h148,\
h149, h1410, h1411, h1412, h1413, h1414, h151, h152,\
h153, h154, h155, h156, h157, h158, h159, h1510, h1511,\
h1512, h1513, h1514, h1515, h161, h162, h163, h164,\
h165, h166, h167, h168, h169, h1610,h1611, h1612, h1613, h1614, h1615, h1616
title,Diabatic energies for H2S, obtained from CI-vectors and
orbital correction
format,'(f10.2,14f14.8)'
sort,1}
enddo
!end loop over i
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