MCSCF problem
Dr. Pablo Wessig
pablo=wessig at chemie.hu-berlin.de
Wed Aug 1 14:17:35 BST 2001
Dear MOLPRO users,
I have a serious problem using the MCSCF program multi. In order to learn
the correct handling I compared the results of CAS-run's with those
obtained with Gaussian. In most cases I obtained the same results but in
few cases, there are remarcable differences in the energies. Now, I'm
supposing that anything is wrong in my MOLPRO inputs. Here the MOLPRO and
the corresponding GAUSSIAN input:
MOLPRO:
memory,25,m
basis=6-31G*;cartesian
geomtyp=xyz
geometry{
14
TS1
C -0.616370 -0.264260 0.535170
C 0.169250 0.906140 -0.822230
C 1.391020 -0.066360 -0.496130
C 0.730040 -0.968980 0.607170
C -0.388130 1.212850 0.551940
C -1.516640 -0.652080 -0.420550
H 2.229380 0.525790 -0.139700
H 1.702880 -0.618460 -1.371890
H 0.676180 -2.010800 0.320060
H 1.195790 -0.899420 1.582540
H 0.321050 1.547130 1.299090
H -1.532130 -1.654450 -0.811450
H -1.279520 1.821410 0.548800
H -2.335700 -0.014130 -0.693580}
rhf
multi;occ,26;closed,18;rotate,20.1,18.1,0;rotate,19.1,17.1,0;
rotate,25.1,35.1,0;rotate,26.1,36.1,0; !gave 231.76455347
GAUSSIAN:
%chk=TS1.chk
# hf 6-31G(d) nosymm scf=nosp
orbitlale mit geo TS1-prop2-ca8-new1b
0 1
C -0.61637 -0.26426 0.53517
C 0.16925 0.90614 -0.82223
C 1.39102 -0.06636 -0.49613
C 0.73004 -0.96898 0.60717
C -0.38813 1.21285 0.55194
C -1.51664 -0.65208 -0.42055
H 2.22938 0.52579 -0.1397
H 1.70288 -0.61846 -1.37189
H 0.67618 -2.0108 0.32006
H 1.19579 -0.89942 1.58254
H 0.32105 1.54713 1.29909
H -1.53213 -1.65445 -0.81145
H -1.27952 1.82141 0.5488
H -2.3357 -0.01413 -0.69358
--link1--
%chk=TS1.chk
%nosave
# cas(8,8) 6-31G(d) nosymm guess=(read, alter) geom=check
scf=(maxcycle=300, nosp)
TS1, gave -231.7734761
0 1
20,18
19,17
25,35
26,36
Does anybody know what could be the difference of these two runs ?
Thanks for any help.
Pablo Wessig
__________________________________________________
Priv.-Doz. Dr. Pablo Wessig
Institut fuer Chemie
Humboldt-Universitaet zu Berlin
Hessische Str. 1-2
D-10115 Berlin
Tel. 030/20937 275
Fax. 030/20936 940
e-mail: Pablo=Wessig at rz.hu-berlin.de
www: http://141.20.79.96/wessig
Please do not use the following e-mail address:
wessig at pro122lin.chemie.hu-berlin.de
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