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.
＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝
[EMAIL PROTECTED](B
〒229-8558 [EMAIL PROTECTED]@n8)AjLO86;TJ%LnJU 5-10-1
[EMAIL PROTECTED];33X1!Bg3X 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 : [EMAIL PROTECTED]
＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝＝
Kota Daigoku, Ph. D.
Department of Chemistry and Biological Science,
College of Science and Engineering,
Aoyama Gakuin University, 229-8558, Japan
E-mail : [EMAIL PROTECTED]
============================================
