Subject: Symmetry of orbitals in G94

From: Pablo Vitoria Garcia <[email-masked]>
Date: Thu, 5 Nov 1998 17:52:31 +0100 (MET)

Hi,

I have the following problem with G94. I did a DFT calculation (around 250
basis functions) on a molecule with C2h symmetry, and each orbital was
assigned the proper symbol (AG,AU,BG,BU). When I changed the functional
and increased the number of basis functions (~500), reading the previous
wavefunction from a checkpoint file, G94 was unable to assign the symmetry
to the orbitals (A?).
Although I can see the symmetries plotting them, this is very slow for
such a large calculation. I hope some of you can explain to
me why this happens, and what I can do to "urge" G94 to read the
symmetries from the .chk file.

Thanks a lot for your help

Pablo

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Pablo Vitoria Garcia 
Departamento de Quimica Inorganica, Facultad de Ciencias
Universidad del Pais Vasco (UPV/EHU)
Apartado 644, E-48080 Bilbao
SPAIN
e-mail: [email-masked]
Phone: +34 4 4647700 Ext. 2450
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