[molpro-user] Li+ MP2 problem

AYORINDE HASSAN ayo_hassan at yahoo.com
Fri Jan 1 09:12:55 GMT 2010


Hi all,
I am a new molpro user. I was trying to run an mp2 energy calculation of Li cation(Li+) as a test, but I always encounter an error which is absent when i run hartree fock or dft. The error is as follows:
 GLOBAL ERROR fehler on processor   2                                         

 GLOBAL ERROR fehler on processor   0                                         

1PROGRAM * MP2 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992,  U. Schumann, 2001


 The number of valence orbitals is .le. 0.
 One possible cause of this is that there are no orbitals available, ie you might have forgotten
 to do a Hartree-Fock calculation. Another possiblity is that the number of electrons is .le. half
 the number of uncorrelated core orbitals.

The inout file is as follows:
***,Lithium
memory,200,m
geomtyp=xyz
geometry={
1
Geometry specification:
Li,	0.,	0.,	0.
}
basis={
! LITHIUM       (10s,6p,4d) -> [5s,3p,2d]
! LITHIUM       (10s,6p,4d) -> [5s,3p,2d]
s, LI , 1359.4466000, 204.0264700, 46.5495410, 13.2325940, 4.2861480, 1.4955420, 0.5422380, 0.0739680, 0.0280950, 0.0106710
c, 1.5, 0.0008440, 0.0064860, 0.0324770, 0.1174200, 0.2945800
c, 6.7, 0.4495150, 0.5422380
c, 8.8, 1.0000000
c, 9.9, 1.0000000
c, 10.10, 1.0000000
p, LI , 4.1700000, 1.1725600, 0.3292700, 0.0927100, 0.0260700, 0.0073310
c, 1.4, 0.0051120, 0.0209070, 0.0916720, 0.4492600
c, 5.5, 1.0000000
c, 6.6, 1.0000000
d, LI , 0.3292700, 0.0927100, 0.0260700, 0.0073310
c, 1.2, 0.1597570, 1.4754840
c, 3.4, 0.3705780, 0.0178470
}
{hf;wf,2,1,0}
mp2

Can someone kindly tell me why I am encountering this error at the MP2 level? I am missing something in my input file?


      



More information about the Molpro-user mailing list