[molpro-user] Li+ MP2 problem

[Tim Wright]

I think this is because you are implicitly using the frozen core
approximation in the MP2 procedure.  For Li this would keep the two 1s
electrons frozen, so only the single 2s electron would be active; for
Li+, there are therefore no active electrons.  You will need to
explicitly include the 1s electrons if you wish to correlate them.  The
same would happen for CCSD etc.

Similar problems would arise for other alkali metal cations.

Tim

 

-----Original Message-----
From: molpro-user-bounces at molpro.net
[mailto:molpro-user-bounces at molpro.net] On Behalf Of AYORINDE HASSAN
Sent: 01 January 2010 09:13
To: molpro-user at molpro.net
Subject: [molpro-user] Li+ MP2 problem

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?


      
_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net
http://www.molpro.net/mailman/listinfo/molpro-user
This message has been checked for viruses but the contents of an attachment
may still contain software viruses which could damage your computer system:
you are advised to perform your own checks. Email communications with the
University of Nottingham may be monitored as permitted by UK legislation.