adding custom or external basis set gaussian03 2

Alhamdulillaah setelah kian lama tertunda akhirnya sempat juga melanjutkan tulisan tentang menambah basis set eksternal atau custom basis set di Gaussian03. Contoh ketiga adalah basis set dengan ECP untuk dua atom.
****
Al 0
S 2 1.00
0.9615000 -0.5021546
0.1819000 1.2342547
S 1 1.00
0.0657000 1.0000000
P 2 1.00
1.9280000 -0.0712584
0.2013000 1.0162966
P 1 1.00
0.0580000 1.0000000
****

Si 0
S 2 1.00
1.2220000 -0.5707339
0.2595000 1.2823826
S 1 1.00
0.0931000 1.0000000
P 2 1.00
2.5800000 -0.0777250
0.2984000 1.0197870
P 1 1.00
0.0885000 1.0000000
****

AL 0
AL-ECP 2 10
d potential
5
1 304.7291926 -10.0000000
2 61.5299768 -63.8079837
2 13.9259006 -22.8972174
2 4.1463626 -8.0063232
2 1.3715443 -0.8829345
s-d potential
5
0 467.8437756 3.0000000
1 79.3992216 50.9705682
2 25.4035967 143.8716460
2 6.9954696 48.0055753
2 1.7860129 14.0114180
p-d potential
6
0 776.2717190 5.0000000
1 118.4992254 93.0595424
2 34.4107276 266.7686329
2 8.7859563 70.0725805
2 2.3406228 17.2290839
2 0.7398386 0.7105331
SI 0
SI-ECP 2 10
d potential
5
1 505.3137693 -10.0000000
2 103.2221026 -84.9236087
2 23.4569248 -30.3299410
2 6.7505693 -12.1049046
2 2.1603140 -1.8945408
s-d potential
5
0 689.4910719 3.0000000
1 114.1728510 60.5206833
2 35.7424336 201.3086137
2 9.4529586 65.9399745
2 2.2543590 19.0300789
p-d potential
6
0 88.9379355 5.0000000
1 76.7773538 6.6413817
2 56.1480987 247.5972416
2 21.1874014 129.3715380
2 6.8277276 47.4617107
2 2.1001192 11.7376574

di sini ditulis dulu basis set untuk Al dan Si baru kemudian dimasukkan ECPnya(diselingi 1 blank line). Dalam memasukkan ECP antara ECP Al dan Si tidak dipisahkan dengan tanda “****”, melainkan langsung ditulis ECP-nya.

Agar ECP bisa dibaca oleh maka perlu ditambahkan keyword pseudo=read atau mengganti “gen” dengan “genecp” misalnya hf/gen pseudo=read atau hf/genecp. Namun tetap ECP harus dimasukkan dalam basis set. Kemudian, agar kita bisa tahu apakah ECP kita telah dibaca atau tidak dapat ditambahkan keyword “gfprint”. Dengan keyword itu Gaussian akan menampilkan informasi mengenai tentang basis set yang digunakan, termasuk ECP. Contohnya, basis set LANL2DZ dengan ECP untuk Al dan Si dan LANL2DZ untuk O.
===================================================================================================================================
Pseudopotential Parameters
===================================================================================================================================
Center Atomic Valence Angular Power Coordinates
Number Number Electrons Momentum of R Exponent Coefficient X Y Z
===================================================================================================================================
1 8 -0.044285 -2.843966 0.000147
No pseudopotential on this center.
2 8 -0.048645 2.843315 -0.000183
No pseudopotential on this center.
3 8 3.554539 0.002435 0.000063
No pseudopotential on this center.
4 8 -3.724911 -0.003145 -0.000101
No pseudopotential on this center.
5 13 3 3.014790 -3.047185 0.000228
D and up
1 304.7291926 -10.00000000
2 61.5299768 -63.80798370
2 13.9259006 -22.89721740
2 4.1463626 -8.00632320
2 1.3715443 -0.88293450
S – D
0 467.8437756 3.00000000
1 79.3992216 50.97056820
2 25.4035967 143.87164600
2 6.9954696 48.00557530
2 1.7860129 14.01141800
P – D
0 776.2717190 5.00000000
1 118.4992254 93.05954240
2 34.4107276 266.76863290
2 8.7859563 70.07258050
2 2.3406228 17.22908390
2 0.7398386 0.71053310
6 13 3 3.010115 3.051224 -0.000127
D and up
1 304.7291926 -10.00000000
2 61.5299768 -63.80798370
2 13.9259006 -22.89721740
2 4.1463626 -8.00632320
2 1.3715443 -0.88293450
S – D
0 467.8437756 3.00000000
1 79.3992216 50.97056820
2 25.4035967 143.87164600
2 6.9954696 48.00557530
2 1.7860129 14.01141800
P – D
0 776.2717190 5.00000000
1 118.4992254 93.05954240
2 34.4107276 266.76863290
2 8.7859563 70.07258050
2 2.3406228 17.22908390
2 0.7398386 0.71053310
7 14 4 -3.141818 -2.983383 0.000086
D and up
1 505.3137693 -10.00000000
2 103.2221026 -84.92360870
2 23.4569248 -30.32994100
2 6.7505693 -12.10490460
2 2.1603140 -1.89454080
S – D
0 689.4910719 3.00000000
1 114.1728510 60.52068330
2 35.7424336 201.30861370
2 9.4529586 65.93997450
2 2.2543590 19.03007890
P – D
0 88.9379355 5.00000000
1 76.7773538 6.64138170
2 56.1480987 247.59724160
2 21.1874014 129.37153800
2 6.8277276 47.46171070
2 2.1001192 11.73765740
8 14 4 -3.146389 2.977983 -0.000261
D and up
1 505.3137693 -10.00000000
2 103.2221026 -84.92360870
2 23.4569248 -30.32994100
2 6.7505693 -12.10490460
2 2.1603140 -1.89454080
S – D
0 689.4910719 3.00000000
1 114.1728510 60.52068330
2 35.7424336 201.30861370
2 9.4529586 65.93997450
2 2.2543590 19.03007890
P – D
0 88.9379355 5.00000000
1 76.7773538 6.64138170
2 56.1480987 247.59724160
2 21.1874014 129.37153800
2 6.8277276 47.46171070
2 2.1001192 11.73765740
di sini terlihat bahwa ECP untuk Al dan Si telah terbaca dan O tidak ada ECP yang terbaca karena memang tidak ada ECP untuk O.

Cukup sekian dulu tentang cara nambahkan basis set eksternal atau mungkin custom basis set (bagi yang memodifikasi dan membuat basis set sendiri).

Semoga Bermanfa’at!
😀

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