I am trying to add a f-type function alfa(f)=0.2 to LANL2DZ basis set for Au in Gausian DFT calculation.
Could you please advise me how to customize Gaussian Basis set.
Thank you very much!
If you just want to add one set of orbital functions, you can add the keyword "massage" to the command line and then a line(s) to the end of the command script in this format:
atom number, orbital type, exponent
So, for example, if gold is the first atom, as defined by your molecule specification, the last line of your command script would look like this assuming you wanted to add F functions with an exponent 0.25:
1 F 0.25
Terminated, of course, with a blank line and separated from the molecule specification section with a blank line as well.
The ExtraBasis keyword is probably a better choice, but this method is easier. Unfortunately you must use a contraction coefficient of 1 if you do it this way, but that is probably okay.
The cool thing about massage is that you can add a point charge with it. This page goes into a bit more detail:
http://yfaat.ch.huji.ac.il/g98help/00000452.htm
Dr Oleg and Dr Cory, May I ask about the case when split basis set is apply to the system. Where should i specified the additional F function (before or after ECP basis specification)
Hello,
If you want to add one f function use it in this way:
You need to append LANL2DZ basis from the EMSL basis set library for example
Au 0
S 3 1.00
2.8090000 -1.2021556
1.5950000 1.6741578
0.5327000 0.3526593
S 4 1.00
2.8090000 1.1608481
1.5950000 -1.8642846
0.5327000 -1.0356230
0.2826000 1.3064399
S 1 1.00
0.0598000 1.0000000
P 3 1.00
3.6840000 -0.2802681
1.6660000 0.7818398
0.5989000 0.4804776
P 2 1.00
0.6838000 -0.0952078
0.0977000 1.0299147
P 1 1.00
0.0279000 1.0000000
D 2 1.00
1.2870000 0.5844273
0.4335000 0.5298161
D 1 1.00
0.1396000 1.0000000
then add
F 1 1.00
0.2000000 1.0000000
in the same format without giving any space in between
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