[molpro-user] {SPAM}? MRCI problems
muskatel at fh.huji.ac.il
muskatel at fh.huji.ac.il
Thu Dec 24 09:17:50 GMT 2009
Hi,
I am trying to do MRCI calculation with diabatization but I also try
to calculate transition dipole moment between different states in CI .
I follow the example given in molpro manual. The multi + mrci
calculation for the reference geometry is fine. Also the multi
calculation for the displaced geometry works fine. The computation
stops for CI at the displaced geometry.
and the error is: "NO CONVERGENCE IN REFERENCE CI AFTER 50 ITERATIONS.
DEMAX= 0.15D-03 VRMAX= 0.33D-06 PLEASE INCREASE MAXITI AND RETRY!"
although I increased maxiti to 200. And even when I put NOCHECK- it
gives the same error.
Another issue is the transition dipole moment calculation. As far as I
know the only way of doing it in MRCI is to calculate each state
alone- keep each one in different record and than do another
calculation with a line like this:
"ci;trans, record1, record2, dm,qm, velo; " etc.
The problem is when I also want to do diabatization where the demand
is puting all states at the same record ("savci" in the manual).
How do I solve these problems?
Below there is my input.
Best Regards,
Harel Muskatel
The Hebrew university in Jerusalem.
----------------------------------------------------
***,multi+ mrci N2 + diab
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; wf,14,2,0;state,4; wf,14,5,0;state,4;
wf,14,6,0;state,4; maxit,200;
orbital,reforb
!Use orbitals from previous CASSCF
save,refci}
!Save MRCI wavefunction
Text,Displaced geometries
do i=1,25
!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,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;
save, 6100.2;}
DATA, COPY, 7101.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,1,0; state,1,2;
maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7102.2;
DATA, COPY, 7102.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,1,0;
state,1,3;option,nstati=10; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7103.2;
DATA, COPY, 7103.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,1,0;
state,1,4; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7104.2;
DATA, COPY, 7104.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,2,0;
state,1,1; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7105.2;
DATA, COPY, 7105.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,2,0;
state,1,2; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci;save, 7106.2;
DATA, COPY, 7106.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,2,0;
state,1,3; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7107.2;
DATA, COPY, 7107.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,2,0;
state,1,4; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci;save, 7108.2;
DATA, COPY, 7108.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,5,0;
state,1,1; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7109.2;
DATA, COPY, 7109.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,5,0;
state,1,2; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7110.2;
DATA, COPY, 7110.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,5,0;
state,1,3; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci;save, 7111.2;
DATA, COPY, 7111.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,5,0;
state,1,4; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7112.2;
DATA, COPY, 7112.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,6,0;
state,1,1; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7113.2;
DATA, COPY, 7113.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,6,0;
state,1,2; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7114.2;
DATA, COPY, 7114.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,6,0;
state,1,3; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7115.2;
DATA, COPY, 7115.2, 6100.2
ci,NOCHECK ;occ,5,2,2,0,3,1,1,0;closed,1,,,,1; wf,14,6,0;
state,1,4; maxit, 200;\
maxiti, 200 ; option,nstati=10; orbital,diabatic;save,savci; save, 7116.2;
DATA, COPY, 7116.2, 6100.2
!Save MRCI for displaced geometries
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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