[molpro-user] HF/6-31G(d) energy is higher than GAUSSIAN03 energy

[KOTA DAIGOKU]

  Dear Molpro Users,

The restricted Hartee Fock energy with Pople's 6-31G* basis set
(using the "cartesian" command) calculated at MOLPRO2002.6
is higher than the energy calculated at GAUSSIAN03.

How do I get MOLPRO to obtain the lower RHF energy as G03?

  I know that the coefficients and exponents in MOLPRO basis set 
library, and
nuclear repulsion energy are slightly different from those of 
GAUSSIAN03.
The result was not much different when exactly the same coefficients and
exponents were used. (The difference of nuclear repulsion energy may be
due to the difference of atomic unit, Bohr.)  I also made sure that the 
electronic
states are the same each other.

  I would like to do analytical vibrational analysis for CASSCF method 
in G03
with a structure optimized at CASSCF method in MOLPRO.  However, two
CASSCF energies are disagreement, and I noticed that even RHF energies
are disagreement when Pople's polarized basis set like 6-31G*, 6-31G**
were used.

   Simple example of input file and RHF energies are shown in the tail 
of this e-mail.

  I am very grateful for any help.

Kota Daigoku,
Department of Chemistry and Biological Science,
College of Science and Engineering,
Aoyama Gakuin University, Japan


= INPUT FILE =====================
***,title
memory,30,m

gthresh,energy=1.d-8,printci=0.01
gprint,basis,orbital

basis=6-31G*
geomtyp=xyz
geometry={angstrom
  6
C2H4
  C,0.658467763,0.,0.
  C,-0.658467763,0.,0.
  H,1.2256888789,0.9143396592,0.
  H,1.2256888789,-0.9143396592,0.
  H,-1.2256888789,0.9143396592,0.
  H,-1.2256888789,-0.9143396592,0.
}
int,cartesian;
rhf;
===============================
RHF energy
MOLPRO 2002.6  -78.03136069  a.u.
GAUSSIAN03  -78.0317181543  a.u.


＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝
大極　光太
〒229-8558  神奈川県相模原市淵野辺 5-10-1
青山学院大学 理工学部化学・生命科学科　中田研究室Ｊ４０５
TEL : 0427-59-6296
FAX : 0427-59-6493
E-mail : daigoku at chem.aoyama.ac.jp
＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝
Kota Daigoku, Ph. D.
Department of Chemistry and Biological Science,
College of Science and Engineering,
Aoyama Gakuin University, 229-8558, Japan
E-mail : daigoku at chem.aoyama.ac.jp
============================================