Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.

Announcement

Welcome to the Molcas forum. You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

#1 2018-04-27 03:19:20

tumitumi123
Member
Registered: 2017-06-13
Posts: 16

casscf for CH3I+ Problems in orbital optimization

Dear all
I want to calculate roughly the CH3I+ potential curve for ground state along CI bond, and check the charge distribution at dissociation limit.
the correct one is CH3^(+)+I. and the orbital at large distance for valence electron(I,7electron;C,4electron) should be:
1a,2a,1pix,1piy,2pix,2piy,3a,4a
at equilibrium the orbital is
1a,2a,1pix,1piy,3a,2pix,2piy,4a
However, in my casscf, at equilibrium the orbital are correct. But at large distance CI=13a.u., the 3a and 2pi orbitals do not change order, and there is
"Problems in orbital optimization
Warning: In symmetry  1, orbital p=  27 has diagonal density matrix element D(p,p) close to two. (2 - D(p,p))=  0.333639D-06"
and the mulliken charge also wrong, it give me CH3+I^(+).

below is my input

&gateway
coord
5
bohr
C    0 0  0
H1   $h1x $h1y $h1z
H2 $h2x $h2y $h2z
H3 $h3x $h3y $h3z
I   0 0 $RCI
basis=ano-rcc-vdz 
*C.CC-PVDZ,H.CC-PVDZ,I.ECP.Stoll.4s5p.2s3p.7e-MWB
group=nosymm
&SEWARD 
&RASSCF
spin=2
nactel=9 0 0
inactive=26
ras2=6
ciroot=4 4 1
symmetry=1 
&GRID_IT

any suggestion is welcomed, thanks a lot

Shan Xue
tumitumi123@phys.ksu.edu
Physics Department, KSU, Mahattan, KS

Offline

Board footer

Powered by FluxBB

Last refresh: Today 09:19:07