Center for Computational Chemistry.
ECF Quick Reference.
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* E C F 2.5 *
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This program is to calculate the electronic structure of transition
METAL COMPLEXES BY THE ORIGINAL METHOD WHICH TAKES INTO ACCOUNT LOCAL
correlations between the d-electrons of the metal atom and resonance
INTERACTIONS BETWEEN THE D-ELECTRONS AND THE LIGAND ELECTRONS.
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When publishing results obtained with use of this program please cite:
A.V. Soudackov, A.L. Tchougreeff, I.A. Misurkin. Electronic structure and
optical spectra of transition metal complexes by the effective Hamiltonian
method. Theor. Chim. Acta 83 (1992) 389-416.
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* INSTRUCTIONS FOR CREATING INPUT FILES *
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1. FIRST CARD (A80)
String of keywords:
' ECHO' - the input file to be printed
' INDO' - the indo-method is used for the ligand subsystem
' CNDO' - the cndo-method is used for the ligand subsystem
' SCF' - SCF calculation is done only
' DUMP='? - dumping parameter in SCF calculation
' AVER' - resonance corrections is calculated
by beveridge scheme
' NODD' - d-d spectrum is not calculated
' RACAH' - Racah parameters are used for 'spectr'
' VECTOR' - output eigen vectors of d-hamiltonian
' HDEN' - full energy for d-hamiltonian to be printed
' SYMMETRY' - point group adaptation to be done
' MAG' - CALCULATION OF THE ESR AND NMR PARAMETERS
' NGR' - calculation of the mossbauer parameters
for the ground state
' NGRT=***' - calculation of the mossbauer parameters at T=*** K
' NGRT('T1,T2,STEP) - calculation of the mossbauer parameters
for the temperature interval:from T1 to T2 by STEP
' OSC' - calculation of the oscillator strengths
' SUMMARY' - summary is dumped to disk
' DETAIL' - extended printing for the d-hamiltonian
' SLATER' - Slater exponents of the s-,p-orbitals to be used
' BURNS' - Burns exponents of the s-,p-orbitals to be used
' GOUTERMAN' - Gouterman exponents of the s-,p-orbitals to be used
' DIFFERENT' - Bohm exponents of the s-,p-orbitals to be used
' CLEMENTY' - Clementy exponents of the s-,p-orbitals to be used
' DSLATER' - Slater exponents of the d-orbitals to be used
' DBURNS' - Burns exponents of the d-orbitals to be used
' DGOUTERMAN'- Gouterman exponents of the d-orbitals to be used
' DDIFFERENT'- Bohm exponents of the d-orbitals to be used
' DCLEMENTY' - Clementy exponents of the d-orbitals to be used
' RESINT' - RESONANCE INTEGRALS D-AO-MO TO BE PRINTED
' COULMB' - coulomb integrals d-ao-mo to be printed
' HUK' - Huckel MO-energies to be printed
' LCAO' - LCAO coefficients in scf-calculation to be printed
' DENS' - density matrix in scf-calculation to be printed
' WIB' - Wiberg indices for ligand subsystem to be printed
' FOC' - Hartree-Fock energy matrix to be printed
' ENER' - mono and diatomic energy terms and full energies for
ligand subsystem to be printed
' EXTERNAL='?- file '? external' is used for non standard parameters
'XYZ' - the cartesian coordinates to be printed
'INT' - the internal coordinates to be printed
' CIMATO' - 'cimato' is used for d-d spectrum calculation (oh)
' CIMATT' - 'cimatt' is used for d-d spectrum calculation (?4?)
' CTS' - energies of the allowed charge transfer states
to be printed
' CTSALL' - energies of all the charge transfer states to be printed
*------------------------------------------------------------------------
2. SECOND CARD (A80)
String of commentaries
*------------------------------------------------------------------------
3. THIRD CARD (A80)
Title of the job
*------------------------------------------------------------------------
4. FOURTH CARD ( three integers in free format )
(1) Total charge of the molecule
(2) Number of d-electrons in the d-subshell of the molecule
(3) Valence state of the metal atom: 2 for the M(II)
3 for the M(III) etc.
*------------------------------------------------------------------------
5. CARDS 5-... ( free format )
******** GEOMETRY OF THE MOLECULE **********
(a) CARTESIAN COORDINATES ( I-th card )
N(I) LST(I) X(I) Y(I) Z(I) FLAG(I)
** N(I) - symbol or atomic number of the atom
The following elements are available:
H, He,
Li,Be,B, C, N, O, F, Ne,
Na,Mg,Al,Si,P, S, Cl,Ar,
K, Ca,
##### Sc,Ti,V, Cr,Mn,Fe,Co,Ni,Cu,Zn, #####
Ga,Ge,As,Se,Br,XX
Numbers 1-35, XX(36) - dummy atom
** LST(I) - number of non standard valence orbitals (0-3)
LST is not vanishing if non standard basis is used in the SCF
calculation. The standard basis is described in the GEOMO guide.
** X(I),Y(I),Z(I) - cartesian coordinates of the atom
** FLAG(I) = 36 if I=1 and nothing otherwise
(b) INTERNAL COORDINATES ( see AMPAC guide )
N(I) LST(I) GEO(1,I) GEO(2,I) GEO(3,I) NA(I) NB(I) NC(I)
** N(I) = the atomic number of atom /I/.
= 36, then the I-th atom is a dummy atom used
only to simplify the definition of the
molecular geometry.
= LITER, the symbolic name of the element
( Dummy atom may be specified as XX )
** GEO(1,I) = the internuclear separation (in angstroms)
between atoms NA(I) and (I).
** GEO(2,I) = the angle NB(I):NA(I):(I) input in degrees;
** GEO(3,I) = the angle between vectors NC(I):NB(I) and NA(I):(I)
input in degrees;
Much of this data is not included for the first three atoms:
ATOM1 input N(1) only.
ATOM2 input N(2) and GEO(1,2): separation between atoms 1 and 2
ATOM3 input N(3), GEO(1,3) and GEO(2,3): separation between atoms
2 and 3 and angle ATOM1:ATOM2:ATOM3
*------------------------------------------------------------------------
6. DUMMY CARD - contains the dot: "." in the first column
*------------------------------------------------------------------------
7. POINT GROUP SYMBOL ( in ' ' )
The following group symbols are available:
C1 , CS , CI , TD , OH ,
C2V , C3V , C4V , C5V , C6V ,
D2H , D3H , D4H , D5H , D6H ,
C2H , C3H , C4H , C5H , C6H ,
D2D , D3D , D4D , D5D , D6D ,
C2 , C3 , C4 , C5 , C6 ,
D2 , D3 , D4 , D5 , D6 .
*------------------------------------------------------------------------
===========================================================================
FIND A SAMPLE *.cmp FILE BELOW
IMPORTANT! Leave a blank line after the last line of data!
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CNDO DIFFERENT DBURNS EXTERNAL
[CO(H2O)4(CL)2]
****************
0 7 2
CO 3 0.000 0.000 0.000 36
O 0 1.525 1.470 0.000
O 0 1.525 -1.470 0.000
O 0 -1.525 1.470 0.000
O 0 -1.525 -1.470 0.000
CL 0 0.000 0.000 2.340
CL 0 0.000 0.000 -2.340
H 0 1.748 1.685 0.909
H 0 1.748 1.685 -0.909
H 0 1.748 -1.685 0.909
H 0 1.748 -1.685 -0.909
H 0 -1.748 1.685 0.909
H 0 -1.748 1.685 -0.909
H 0 -1.748 -1.685 0.909
H 0 -1.748 -1.685 -0.909
.
'D2H'
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* INSTRUCTIONS FOR CREATING DATA FILES *
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LIST OF NAMES OF PARAMETERS FOR PROGRAM "EHCF/CNDO/INDO" Version 2.4
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ZS , ZP , ZD - exponents for atomic orbitals
EAS, EAP, EAD - orbital electronegativities (eV)
B0S, B0P, B0D - one-center resonance parameters (eV)
F0SS, F0SP, F0PP,
F0SD, F0PD, F0DD,
F2PP, F2PD, F2DD,
F4DD, G1SP, G1PD,
G2SD - Slater-Condon parameters (eV)
GZZ2, GXZ2, GZZX,
GZXY, GDD, GZ2XZ,
GZ2XY, GXZYZ,
GXYX_Y - Oleari parameters (eV)
A, B, C - Racah parameters (A - eV; B,C - 1/cm)
IS, IP, ID - orbital ionization potentials (eV)
BETA - two-center resonance parameter
for metal-ligand bonds
NQS, NQP, NQD - main quantum numbers for valence orbitals
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FIND A SAMPLE *.ext FILE BELOW
IMPORTANT! Leave a blank line after the last line of data!
=============================================================================
*** Co-(H2O)4-(CL)2 *******
CO B 853
CO C 3687.5
O BETA 1.838
CL BETA 1.588
H BETA 1.000