Eletronic & total energies on GAMESS.
- From: Roberto Rivelino de Melo Moreno <rivelino at.at
ufba.br>
- Subject: Eletronic & total energies on GAMESS.
- Date: Tue, 25 Jul 1995 11:06:57 -0300 (GRNLNDST)
Hello all!
Can someone please sende me a GAMESS calculation about eletronic and
total energies for the molecules: H2, O2 and N2?
I'm working with potential surface these molecules.
Thank you in advance.
PS: Geometry optimization for
-----------------------------
rAB(Ang)| Et(eV)| Eel(eV)
---------|-------|-----------
0.1 | |
0.2 | |
0.3 | |
0.5 | |
0.6 | |
0.7 | |
0.8 | |
0.9 | |
1.0 | |
1.2 | |
1.4 | |
1.6 | |
1.8 | |
2.0 | |
2.5 | |
3.0 | |
3.5 | |
4.0 | |
5.0 | |
-----------------------------
Roberto Rivelino de M. Moreno
Instituto de Fisica
Universidade Federal da Bahia - Brasil
e-mail: rivelino at.at ufba.br