[molpro-user] Molpro vs Qchem MP2 single point energy calculation of ethylene differences

[Alan Chien]

Hello all. I'm a new user of Molpro and was running a few little tests on
my newly installed 2012.1.9 version of Molpro :D. However, I'm getting some
weird results.

So, I'm comparing an MP2 single point energy calculation of ethylene
between Molpro and Qchem.

I get the same HF energy, but differing MP2 energies at the same geometry.

Molpro: HF= -78.06321916, MP2= -78.39895488
Qchem: HF= -78.0632189754, MP2= -78.4294907701

I looked over my inputs (provided below) and they seem fine…any
suggestions?

I'll provide outputs if people want them.


QCHEM IMPUT
-----------------------------------------------------------
$molecule
0 1
C       -2.0293377388      1.5831581629      0.0000000000
C       -0.6979276316      1.6261615210     -0.0000000000
H       -2.5974389181      2.2373976708      0.6547741027
H       -2.5540361699      0.8936222030     -0.6547741027
H       -0.1732292005      2.3156974809      0.6547741027
H       -0.1298264523      0.9719220131     -0.6547741027
$end

$rem
Exchange HF
Correlation MP2

basis cc-pvtz

symmetry false
sym_ignore true
unrestricted false

jobtype sp
$end
-----------------------------------------------------------



MOLPRO INPUT
-----------------------------------------------------------
***, Ethylene Geom Opt
symmetry=nosym
geometry={
C       -2.0293377388      1.5831581629      0.0000000000
C       -0.6979276316      1.6261615210     -0.0000000000
H       -2.5974389181      2.2373976708      0.6547741027
H       -2.5540361699      0.8936222030     -0.6547741027
H       -0.1732292005      2.3156974809      0.6547741027
H       -0.1298264523      0.9719220131     -0.6547741027
}
basis=VTZ
hf
mp2
-----------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140121/227eaa28/attachment.html>