CCL: Pd-ethylene cluster with G98
- From: Jesus Rodriguez-Otero <qftjesus:at:usc.es>
- Subject: CCL: Pd-ethylene cluster with G98
- Date: Thu, 27 Nov 2003 09:13:51 +0100
Hi netters,
I am comparing the performance of HF, DFT/B3LYP anda MP2 with
Gaussian98 in
a simple
calculation of a cluster formed by two Pd atoms and ethylene. To my
surprise, b3lyp is
much slower than HF or MP2; cpu times are
hf: 3 min. 21 s.
b3lyp: 1 h. 5 min.
mp2: 8 min. 28 s.
P-IV running LINUX
this is my input file:
------------------------------------------------------------------------------------
%chk=pd2etepa.chk
# hf/lanl2mb opt(z-matrix,maxcyc=60) scf(qc,maxcyc=500)
Title Card Required
0 1
Pd
Pd 1 2.750872
C 1 B1 2 A1
C 3 B2 1 A2 2
D1
H 4 B3 3 A3 1
D2
H 3 B4 4 A4 5
D3
H 4 B5 3 A5 6
D4
H 3 B6 4 A6 7
D5
B1 2.408742
B2 1.354929
B3 1.070182
B4 1.070143
B5 1.070035
B6 1.069670
A1 76.672064
A2 107.368541
A3 120.230124
A4 119.863439
A5 119.916731
A6 120.275618
D1 1.099106
D2 90.171155
D3 0.053786
D4 -179.938316
D5 0.015838
-------------------------------------------------------------------------------------------
Is this normal?
Can dft performance be improved?
\|/
( { *at * } { *at * } )
-------oOo-(_)-oOo------------------------------------------------------
Jeszs Rodrmguez-Otero
Departamento de Qummica Fmsica, Facultade de Qummica
Universidade de Santiago
15782 Santiago de Compostela, (Spain)
Phone: (+34)-981563100 ext 14436, Fax: (+34)-981595012
qftjesus:at:usc.es
http://web.usc.es/~qftjesus/index.html