Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".Pages: 1
#1 2024-10-30 11:36:17
- 1sVishnu_sk
- Member
- Registered: 2024-10-30
- Posts: 5
CASPT2 input error.
gateway
Title = Sulfur CASSCF Calculation first 5 states
Coord
1
Sulfur in angstrom
S 0.00000 0.00000 0.00000
Basis = cc-pVDZ
Group= NOSYM
&SEWARD
Title
Sulfur
End of input
&RASSCF
Title = CASSCF on Sulfur Atom
Spin = 3
Charge = 0
nActEl= 6
RAS2=12
Inactive= 5
CIRoot= 5 6 1
&GRID_IT
All
&CASPT2
MultiState= 5
Frozen =1there is some input error that i dont know.
ERROR: I/O error when reading line.
Offline
#2 2024-10-30 12:17:29
- 1sVishnu_sk
- Member
- Registered: 2024-10-30
- Posts: 5
Re: CASPT2 input error.
Figured it out, i don't have to mention multistate=5, i think i am correct but if its wrong please let me know. thankyou.
Offline
Pages: 1
Last refresh: Today 16:58:01