Net Laboratory for Computational Chemistry.
BF Quick Reference.
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* BF *
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This program is to calculate the electronic structure and geometrical
parameters of organic molecules with well-defined "chemical bonds".
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When publishing results obtained with use of this program please cite:
A.M. Tokmachev, A.L. Tchougreeff. Semiempirical analysis of molecular
electronic structure with use of the APSLG electronic trial function.
Zh. Fiz. Khim. 73 (1999) 347-357 [Russ. J. Phys. Chem. 73 (1999) 259].
A.M. Tokmachev,A.L. Tchougrff, and I.A. Misurkin. Semiempirical
implementation of APSLG approach. Russ. J. Phys. Chem. 74 (2000)
Suppl. 2 S201-S216.
A.M. Tokmachev, A.L. Tchougreeff. Semiempirical implementation of strictly
localized geminals for analysis of molecular electronic structure.
J. Comp. Chem. 22 (2001) 752-764.
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* INSTRUCTIONS FOR CREATING INPUT FILES *
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1. FIRST CARD
Title of the job.
*------------------------------------------------------------------------
2. SECOND CARD
Number of atoms in the molecule, number of bonds in the molecule,
number of iterations (if you write 0 then the default value 50 is
used), number of atoms with non-standard parameters, the flag of
geometry optimization (0 - do not optimize, 1 - to optimize it).
*------------------------------------------------------------------------
3. THIRD CARD
The sequence of the order number of the atom in the periodic table
and three cartesian coordinates for every atom in the molecule.
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4. FOURTH CARD
For every chemical bond its two end atoms.
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5. FIFTH CARD
Three numbers of cells for summation along every direction.
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OTHER CARDS ARE NECESSARY ONLY FOR THE CASE OF NON-STANDARD PARAMETERS.
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6. SIXTH CARD
For every type of non-standard atom the following strings must be
written in the input file:
1. Atomic number, number of kinds of orbitals;
2. For every kind of orbital the principal quantum number, the Slater
exponent and the core integral;
3. Slater-Condon parameters F0;
4. Slater-Condon parameters F2, ionization potentials IS ans IP;
5. Slater-Condon parameters G1.
*------------------------------------------------------------------------
7. SEVENTH CARD
For every pair of the atomic types with the non-standard integrals,
the following string must be written: both atomic numbers, beta and
alpha integrals. The last string must be {0 0}.
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===========================================================================
FIND A SAMPLE input FILE BELOW
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METHANE
5 4 0 0 0
1 -0.6316212 0.6316212 -0.6316212
1 -0.6316212 -0.6316212 0.6316212
1 0.6316212 -0.6316212 -0.6316212
1 0.6316212 0.6316212 0.6316212
6 0.0000000 0.0000000 0.0000000
5 1
5 2
5 3
5 4
============================================================================
FIND A SAMPLE outfile FILE BELOW
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1
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*** ***
*** ***
*** G E O S L G - 9 8 ***
*** --------------- ***
*** ***
*** ***
*** ***
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1 METHANE
*** INPUT OPTIONS ***
APSLG
STANDARD BASIS = YES
NUMBER OF ATOMS 5
NUMBER OF BONDS 4
MAXIMUM NUMBER OF ITERATIONS TAKEN BY DEFAULT AS 50
COORDINATES (ANGSTROMS)
N Z X Y Z
1 1 -.6316212 .6316212 -.6316212
2 1 -.6316212 -.6316212 .6316212
3 1 .6316212 -.6316212 -.6316212
4 1 .6316212 .6316212 .6316212
5 6 .0000000 .0000000 .0000000
INTERATOMIC DISTANCES (ANGSTROMS)
1 2 3 4 5
1 .000000 1.786495 1.786495 1.786495 1.094000
2 1.786495 .000000 1.786495 1.786495 1.094000
3 1.786495 1.786495 .000000 1.786495 1.094000
4 1.786495 1.786495 1.786495 .000000 1.094000
5 1.094000 1.094000 1.094000 1.094000 .000000
1
THERE ARE 8 VALENCE ELECTRONS, OF WHICH 4 WITH SPIN UP
POWELL MINIMIZATION
ATOM NUMBER 5
ITER= 1 FX= 6.0000000
ITER= 2 FX= .68511108E-06
ITER= 3 FX= .36827001E-07
ITER= 4 FX= .84692270E-16
ITER= 4 FX= .52385294E-31
CONVERGENCE DATA
CYCLE ELECTRONIC ENERGY ACCURACY
1 -14.033004533519 14.033004533519
2 -14.040031905480 .007027371961
3 -14.040298164300 .000266258820
4 -14.040308292125 .000010127825
5 -14.040308677591 .000000385467
**** CONVERGENCE SATISFIED ****
HYBRIDES OF 5ATOM
.5000000 .5000000 .5000000 .5000000
-.5000000 -.5000000 .5000000 .5000000
.5000000 -.5000000 -.5000000 .5000000
-.5000000 .5000000 -.5000000 .5000000
GEMINALS OF 1BOND
4.896721846540249E-001 4.177577503898570E-001 5.411559911732291E-001
GEMINALS OF 2BOND
4.896721846540239E-001 4.177577503898593E-001 5.411559911732289E-001
GEMINALS OF 3BOND
-4.896721846540155E-001 -4.177577503898679E-001 -5.411559911732295E-001
GEMINALS OF 4BOND
-4.896721846540282E-001 -4.177577503898545E-001 -5.411559911732287E-001
********************************************************************************
* * * * *
* * ATOMIC UNITS * ELECTRON VOLTS * KCAL/MOLE *
* * * * *
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* * * * *
* ELECTRONIC ENERGY * -14.040309 * * *
* * * * *
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* * * * *
* TOTAL ENERGY * -6.846462 * -186.292 * -4297.593 *
* * * * *
* BINDING ENERGY * -.617661 * -16.807 * -387.712 *
* * * * *
* HEAT OF FORMATION * * * -8.414 *
* * * * *
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CALCULATION TIME IS .06 SEC
FINISHING CALCULATION