ZINDO

ZINDO = Zerner's Intermediate Neglect of Differential Overlap

The below input is to calculate the UV-VIS spectra of a Coronene (de-hydrogenated) molecule using INDO/S method developed by Prof. Zerner. This input is specific to the ZINDO code available with Prof. Swapan K Pati's group. I prepared this input based on the information from the ZINDO manual (see the below link)

http://www.ccl.net/cca/documents/ZINDO_manual/ZINDO_user_manual_1997.txt

To calculate the UV-Vis spectra we are generating the CI determinants based on the RHF ground state wavefunction, which in turn is obtained by solving the Restricted Hartree Fock (RHF) Hamiltonian within the INDO/S approximation. It can be written as follows (eqn. 1 of DOI: 10.1002/wcms.1141):

The above equations were written using google's latex as described on this web-page

https://sites.google.com/site/gencoreoperative/index/articles-and-hacks/google-s-latex

ZINDO (in-house) input

Important Note: Kindly, remove all the comments before using the input.

$TITLEI

ZINDO CALCULATION FOR ZGNR_7_2_ep

$END

! REMEBER TO KEEP "$" sign in the 2nd column of the file

$CONTRL

IAPX = 3 ! Approximate method used. '3' switches on INDO/1

RUNTYP = CI ! Other types include ENERGY, GEOM, RPA, CIF (CI-Full) etc.

INTTYP = 3 ! Integral type. '3' switches on Ohno-Klopman Gammas (CNDO/INDO/PPP only)

SCFTYP = RHF ! Other types include UHF, ROHF, SUHF etc.

ITMAX = 50 ! Maximum number of SCF cycles. 20 is enough according to manual.

ENTTYP = COORD ! Other types include COORD, ZMAT, PDB etc. SCOORD is like XYZ format

UNITS = ANGS ! Other types include BOHR, CANGS

NAT = 24 ! Number of atoms

NEL = 96 ! Number of electrons

SCFTOL = 0.0001 ! 0.0001 is the default tolerance. Once this is achieved program will print "SENSE LIGHT 2 IS ON"

MULT = 1 ! Multiplicity

ONAME = c222_cor ! OUTPUT FILE NAME (only 8 Characters are allowed)

DYNAL(1) = 0 0 24 0 0 900 58 ! BASIS SET AND C. I. SIZE INFORMATION

! 0 POINT CHARGES

! 0 ONE BASIS FUNCTION ATOMS (S) i.e. for H, He atoms

! 24 FOUR BASIS FUNCTION ATOMS (S,P)

! 0 NINE BASIS FUNCTION ATOMS (S,P,D)

! 0 SIXTEEN BASIS FUNCTION ATOMS (S,P,D,F)

! 900 DETERMINANTS IN CI CALCULATION

! 58 LAST ACTIVE ORBITAL IN RUMER CI

$END

$DATAIN

! The below data is in COORD format. At the time of uploading

!this input, it is the only way which was thoroughly checked to

!input coordinates. SCOORD is not working.

! This is a FORMATTED input. 3*(10.6f),I5

-0.028864 0.000000 -0.007535 6

-0.028865 0.000000 1.444687 6

1.251844 0.000000 2.022029 6

2.337627 0.000000 1.395137 6

2.478002 0.000000 -0.002654 6

1.220339 0.000000 -0.728765 6

1.220335 0.000000 -2.171224 6

-1.278067 0.000000 -0.728770 6

-0.028868 0.000000 -2.892460 6

-1.278072 0.000000 -2.171229 6

-0.028867 0.000000 -4.344681 6

-2.535733 0.000000 -2.897339 6

-1.309575 0.000000 -4.922022 6

-2.395359 0.000000 -4.295130 6

-3.676096 0.000000 -2.076900 6

2.477995 0.000000 -2.897334 6

1.251835 0.000000 -4.922051 6

2.337592 0.000000 -4.295115 6

-2.535727 0.000000 -0.002661 6

-3.676045 0.000000 -0.823139 6

3.618338 0.000000 -2.076878 6

3.618339 0.000000 -0.823117 6

-1.309575 0.000000 2.022023 6

-2.395357 0.000000 1.395131 6

$END

$CIINPU

! Please don't keep comment lines in between this section

! It will give error if you are running with our ZINDO CODE

! All lines (except the second one are in I5 format).

2 1 100 1 0 0 0 39 48 49 58

00.000000 00.000000

0 0 0 0 0 0 0 0 0

1 48 48

21 39 48 49 58

$END

!The explanation of this section is given in details in ZINDO_MN input example (see below)

ZINDO-MN code input:

$TITLEI

ZINDO CALCULATION FOR ZGNR_7_2_ep

$END

! REMEBER TO KEEP "$" sign in the 2nd column of the file

$CONTRL

IAPX = 3 ! Approximate method used. '3' switches on INDO/1

RUNTYP = CI ! Other types include ENERGY, GEOM, RPA, CIF (CI-Full) etc.

INTTYP = 3 ! Integral type. '3' switches on Ohno-Klopman Gammas (CNDO/INDO/PPP only)

SCFTYP = RHF ! Other types include UHF, ROHF, SUHF etc.

ITMAX = 50 ! Maximum number of SCF cycles. 20 is enough according to manual.

ENTTYP = COORD ! Other types include COORD, ZMAT, PDB etc. SCOORD is like XYZ format

UNITS = ANGS ! Other types include BOHR, CANGS

NAT = 24 ! Number of atoms

NEL = 96 ! Number of electrons

SCFTOL = 0.0001 ! 0.0001 is the default tolerance. Once this is achieved program will print "SENSE LIGHT 2 IS ON"

MULT = 1 ! Multiplicity

ONAME = c222_cor ! OUTPUT FILE NAME (only 8 Characters are allowed)

DYNAL(1) = 0 0 24 0 0 900 58 ! BASIS SET AND C. I. SIZE INFORMATION

! 0 POINT CHARGES

! 0 ONE BASIS FUNCTION ATOMS (S) i.e. for H, He atoms

! 24 FOUR BASIS FUNCTION ATOMS (S,P)

! 0 NINE BASIS FUNCTION ATOMS (S,P,D)

! 0 SIXTEEN BASIS FUNCTION ATOMS (S,P,D,F)

! 900 DETERMINANTS IN CI CALCULATION

! 58 LAST ACTIVE ORBITAL IN RUMER CI

$END

$DATAIN

! The below data is in COORD format. At the time of uploading

!this input, it is the only way which was thoroughly checked to

!input coordinates. SCOORD is not working.

! This is a FORMATTED input. 3*(10.6f),I5

-0.028864 0.000000 -0.007535 6

-0.028865 0.000000 1.444687 6

1.251844 0.000000 2.022029 6

2.337627 0.000000 1.395137 6

2.478002 0.000000 -0.002654 6

1.220339 0.000000 -0.728765 6

1.220335 0.000000 -2.171224 6

-1.278067 0.000000 -0.728770 6

-0.028868 0.000000 -2.892460 6

-1.278072 0.000000 -2.171229 6

-0.028867 0.000000 -4.344681 6

-2.535733 0.000000 -2.897339 6

-1.309575 0.000000 -4.922022 6

-2.395359 0.000000 -4.295130 6

-3.676096 0.000000 -2.076900 6

2.477995 0.000000 -2.897334 6

1.251835 0.000000 -4.922051 6

2.337592 0.000000 -4.295115 6

-2.535727 0.000000 -0.002661 6

-3.676045 0.000000 -0.823139 6

3.618338 0.000000 -2.076878 6

3.618339 0.000000 -0.823117 6

-1.309575 0.000000 2.022023 6

-2.395357 0.000000 1.395131 6

$END

$CIINPU

! Please don't keep comment lines in between this section

! It will give error if you are running with our ZINDO CODE

! All lines (except the second one are in I5 format).

2 1 100 1 0 0 0 39 48 49 58

00.000000 00.000000

0 0 0 0 0 0 0 0 0

1 48 48

21 39 48 49 58

$END

!The explanation of this section is given in details in ZINDO_MN input example (see below)

!------------------------------------------------------------------------------------------------------------------------------

!------------------------------------- LINE1 = Initial CI switches (FORMAT 11I5) ----------------------------------------------

!------------------------------------------------------------------------------------------------------------------------------

!

! N1 N2 N3 N4 N5 N6 N7 N8 N9 N10 N11

!

! N1 = 2 ----- CI for SINGLETS from closed shell reference

! or SIngles only for a ground state doublet

! = 4 ----- CI for TRIPLETS and SINGLETS

! or SIngles only for a ground state doublet for the

! DOUBLETS and QUARTETS (for other values see manual)

!

! N2 = 1 ----- The number of reference determinants to be used

! to generate the excited configurations.

! N3 = 0 ----- The number of roots of the CI matrix to calculate

! DEFAULT is the 10 lowest

! N4 = 1 ----- The multiplicity of the CI. It need not be the

! the same as that of the reference SCF

! N5 to N7 are required when performing Rumer CI (N1 = 5) and we

! will not be using it.

!

! Transition Moment Section

!

! N8 = 0 ----- Do not calculate transition moments

! > 0 ----- Calculate the transition moments between

! N9 = states N8 through N9 into N10 through N11

! N10 = DEFAULT is N9 = 1 N10 = 2 N11 = 10

! N11 =

!

!------------------------------------------------------------------------------------------------------------------------------

!-------------------------------- LINE2 = Thresholds for reducing the number of configurations (2F10.6) -----------------------

!------------------------------------------------------------------------------------------------------------------------------

!

! ECUT COMP (FORMAT 2F10.6)

!

! ECUT = 0 or a negative number for normal calculation

! = Positive threshold value (in cm-1) below which all

! configurations are included. For example a value of

! 60000. means any configuration with a DIAGONAL CI

! element less than 60,000 cm-1 is included

!

! COMP = A value indicating the extent of interaction to be included

! For example a value of 500.0 (cm-1) means that ANY generated

! configuration having an OFF DIAGONAL CI element larger than

! 500 cm-1 with any of the states accepted by ECUT (above) is

! included. A value of 0.0 includes all configurations

!

!------------------------------------------------------------------------------------------------------------------------------

!----------------------------------- LINE3 = Point group and irrep specification (9I5)-----------------------------------------

!------------------------------------------------------------------------------------------------------------------------------

!

! ISYM IREP IREP IREP IREP IREP IREP IREP IREP

!

! IMPORTANT: IF NO SYMMETRY IS TO BE CONSIDERED LEAVE THIS LINE BLANK.

! ISYM = N ----- the order of the Abelian group followed by UP TO

! eight IREPPs to be considered, in turn, for the CI.

!

!

!------------------------------------------------------------------------------------------------------------------------------

!---------------------------- LINE4 = Symmetry information (OMIT if symmetry is used in SCF) (40I2) -------------------------

!------------------------------------------------------------------------------------------------------------------------------

!

!------------------------------------------------------------------------------------------------------------------------------

!---------------------------- LINE5= Orbital occupancy of reference determinant(s) (16I5) --------------------------------

!------------------------------------------------------------------------------------------------------------------------------

!

! The number of generating lines and the reference determinant in FORMAT nI5

!

! S1 S2 S3 S4

!

! S1 = number of lines

! For ordinary CI (N1 = 2) only one reference determinant is allowed. i.e. S1=1

!

! S2 = Alpha HOMO number (closed shell)

! S3 = Beta HOMO number (closed shell)

! S4 = Alpha HOMO number (open shell)

!

! EXAMPLE: 2 4 4 5

! Means there are two lines specifying excitations from the

! reference determinant:

!

! (1a,1b,2a,2b,...4a,4b,5a)

!

! The list must start with a closed shell alpha/beta pair

! followed by open shell coupled alpha/beta pairs and

! ending with unpaired alpha orbitals.

! IMP: For closed shell cases specify only the outermost occupied pair

!

!------------------------------------------------------------------------------------------------------------------------------

!------------------------------------------ LINE6= Excitation information (16I5) -----------------------------------------

!------------------------------------------------------------------------------------------------------------------------------

! Examples of CI specification lines

!

! 1 4 5 ----- One singly excited configuration with electron

! removed from MO 4 and placed into MO 5 (4 INTO 5)

!

! 2 2 5 4 8

! ----- One doubly excited configuration (2 INTO 5, 4 INTO 8)

!

! 21 2 4 5 6 # HERE 21 denotes all possible singly excited configs.

! ----- All possible singly excited configurations

! generated by removing electrons from MO 2

! through 4 and placing them into MO 5 to 6,

! one electron at a time. (2-4 INTO 5-6)

!

! 22 2 4 5 8 1 3 5 8

! ----- Multiply specified double excitations

! (2-4 into 5-8 and 1-3 into 5-8)

!

!444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444444

!Interaction factors

!

! INTFA(1) = S-sigma, P-sigma, P-pi, D-sigma, D-pi, D-delta

!

! For spectroscopic singlet-recommended for nearly ALL cases

! (especially for calculations for UV/visible spectra)

!

! INTFA(1) = 1.0 1.267 0.585 1.0 1.0 1.0

!

! For PPP

!

! INTFA(1) = 0.585 0.585 0.585 0.585 0.585 0.585

!