fdalin script from E. Schumacher
The fdalin script from Ernst Schumacher, U. of Bern, lets you
easily compose an input file for FDA according to the conventions
set up by Heisterberg, runs that input, and produces two
outputfiles and several types of density and orbital plots.
There are no traces of any further work of David Heisterberg
with FDA and its development on the web (as of 2010).
Some test examples, generated with the fdalin script
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Carbon, ground state [He]2s22p2 C3P0: with [Read]
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300 0.0001 30.0
50 0.00001 0.10 0.50 0.682 0.0042
6.0 3
1 0 1.0 1.0
2 0 1.0 1.0
2 1 2.0 0.0
Output:
Orbital Summary
nl occ E KE <1/r> <r>
1s 2.00 -10.8710 16.5840 5.7583 0.2643
2s 2.00 -0.6769 1.8255 0.9670 1.5010
2p 2.00 -0.3555 1.4282 0.8313 1.6628
Energy Summary
kinetic energy = 39.6755
potential energy = -77.0810
one-electron energy = -51.0043
two-electron energy = 13.5987
total energy = -37.4055 (DFT(LDA): -37.425749)
virial ratio = -1.9428
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Carbon, [He]2s12p3 C5S2: with [Read]
------
300 0.0001 30.0
50 0.00001 0.10 0.50 0.682 0.0042
6.0 3
1 0 1.0 1.0
2 0 1.0 0.0
2 1 3.0 0.0
Output:
Orbital Summary
nl occ E KE <1/r> <r>
1s 2.00 -10.8885 16.5893 5.7592 0.2643
2s 1.00 -0.6856 1.8363 0.9698 1.4965
2p 3.00 -0.3640 1.4471 0.8373 1.6461
Energy Summary
kinetic energy = 39.3562
potential energy = -76.4559
one-electron energy = -50.6450
two-electron energy = 13.5452
total energy = -37.0997
virial ratio = -1.9427
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Summary for C:
Configuration Etot Eh Difference eV
C3P -37.4055
C5S -37.0997 8.32 (exp 4.1826/G03 4.1791)
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Barium, with [Generate]
------
300 0.0001 30.0
50 0.00001 0.10 0.50 0.682 0.0042
56.0 12
1 0 1.0 1.0
2 0 1.0 1.0
2 1 3.0 3.0
3 0 1.0 1.0
3 1 3.0 3.0
4 0 1.0 1.0
3 2 5.0 5.0
4 1 3.0 3.0
5 0 1.0 1.0
4 2 5.0 5.0
5 1 3.0 3.0
6 0 1.0 1.0
Output:
Orbital Summary
nl occ E KE <1/r> <r>
1s 2.00 -1317.4909 1544.1032 55.5827 0.0271
2s 2.00 -204.6011 329.3799 12.8427 0.1158
2p 6.00 -193.5200 331.1523 12.8640 0.0984
3s 2.00 -43.8696 100.7675 4.7593 0.3034
3p 6.00 -39.0503 98.8280 4.6931 0.2931
4s 2.00 -8.8804 30.6753 2.0039 0.6925
3d 10.00 -30.0323 94.7730 4.5757 0.2633
4p 6.00 -7.0882 28.4456 1.9121 0.7142
5s 2.00 -1.3699 6.8223 0.8000 1.6412
4d 10.00 -3.9434 23.4539 1.7071 0.7727
5p 6.00 -0.8813 5.4614 0.7090 1.8376
6s 2.00 -0.1745 0.8694 0.2696 4.7016
Energy Summary
kinetic energy = 7990.8281
potential energy = -15882.8383
one-electron energy = -10848.2516
two-electron energy = 2956.2414
total energy = -7892.0102 (DFT(LDA) -7880.111578)
virial ratio = -1.9876
==========================================================
What is the groundstate of gaseous Fe+++ ?
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Fe+++ [1] [Ar]4s23d3 4F3/2 with [Generate]
-----------------
cnv = 0.000009, mix = 0.499982
integrated charge = 22.999982 out of 23.000000
Orbital Summary
nl occ E KE <1/r> <r>
1s 2.00 -261.3278 328.0334 25.6175 0.0589
2s 2.00 -33.2222 60.9725 5.5319 0.2669
2p 6.00 -29.2780 60.5090 5.4936 0.2331
3s 2.00 -5.8907 14.4532 1.8197 0.7768
3p 6.00 -4.6685 13.2418 1.7211 0.7952
3d 3.00 -2.6192 10.3789 1.5004 0.8347
4s 2.00 -1.5208 3.0364 0.6523 2.0523
Energy Summary
kinetic energy = 1286.6324
potential energy = -2546.4691
one-electron energy = -1704.2139
two-electron energy = 444.3773
total energy = -1259.8367
virial ratio = -1.9792
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Fe+++ [2] [Ar]4s13d4 6D1/2 with [Generate]
-----------------
cnv = 0.000007, mix = 0.499987
integrated charge = 22.999980 out of 23.000000
Orbital Summary
nl occ E KE <1/r> <r>
1s 2.00 -260.8954 328.0614 25.6186 0.0589
2s 2.00 -32.7434 60.9550 5.5310 0.2669
2p 6.00 -28.8012 60.5118 5.4937 0.2331
3s 2.00 -5.5425 14.0531 1.7961 0.7861
3p 6.00 -4.3270 12.7918 1.6924 0.8086
3d 4.00 -2.2869 9.7527 1.4505 0.8721
4s 1.00 -1.4284 2.6632 0.6166 2.1545
Energy Summary
kinetic energy = 1287.6346
potential energy = -2548.2150
one-electron energy = -1713.4529
two-electron energy = 452.8725
total energy = -1260.5803
virial ratio = -1.9790
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Fe+++ [3] [Ar]3d5 6S5/2 with [Generate]
-------------
cnv = 0.000010, mix = 0.499980
integrated charge = 22.999956 out of 23.000000
Orbital Summary
nl occ E KE <1/r> <r>
1s 2.00 -260.5105 328.0847 25.6195 0.0589
2s 2.00 -32.3166 60.9500 5.5308 0.2670
2p 6.00 -28.3770 60.5223 5.4941 0.2331
3s 2.00 -5.2145 13.7029 1.7750 0.7949
3p 6.00 -4.0068 12.3820 1.6655 0.8221
3d 5.00 -1.9847 9.0859 1.3943 0.9205
Energy Summary
kinetic energy = 1288.3304
potential energy = -2549.4627
one-electron energy = -1721.9553
two-electron energy = 460.8231
total energy = -1261.1322
virial ratio = -1.9789
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Summary for Fe+++(g):
Configuration Etot Eh Difference eV
[Ar]4s23d3 -1259.8367 35.25 (exp ?)
[Ar]4s13d4 -1260.5803 15.02 (exp 15.84)
[Ar]3d5 -1261.1322 0
Rule confirmed: For 3d transition metals with ionic
charge > +2, 3d is always more stable than 4s, C.K.Jørgensen
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