TURBOMOLE Users Forum
Welcome,
Guest
. Please
login
or
register
.
1 Hour
1 Day
1 Week
1 Month
Forever
Login with username, password and session length
Home
Help
Search
Login
Register
TURBOMOLE Users Forum
»
Forum General
»
TURBOMOLE Forum General
»
IRC with Turbomole
« previous
next »
Print
Pages: [
1
]
Author
Topic: IRC with Turbomole (Read 10638 times)
Gopakumar
Newbie
Posts: 8
Karma: +0/-0
IRC with Turbomole
«
on:
November 12, 2010, 04:10:34 PM »
I was wondering whether it is possible to do an IRC calculation
with Turbomole? Is it implemented in the latest version?
Thanks in advance for all suggestions and comments
regards
-Gopakumar
Logged
"Nothing exists but atoms and empty space; everything else is opinion"
-Demokritos
christof.haettig
Global Moderator
Sr. Member
Posts: 291
Karma: +0/-0
Re: IRC with Turbomole
«
Reply #1 on:
November 18, 2010, 06:04:42 PM »
The answer no.
You can TURBOMOLE for computing the energies, but you need an external program to generate the coordinates for the IRC
Christof
Logged
Gopakumar
Newbie
Posts: 8
Karma: +0/-0
Re: IRC with Turbomole
«
Reply #2 on:
November 19, 2010, 08:46:25 AM »
Hi, many thanks for the reply.
Could you suggest a program that can generate coordinates for IRC so that
I can use that with turbomole.
thanking you
-Gopakumar
Logged
"Nothing exists but atoms and empty space; everything else is opinion"
-Demokritos
christof.haettig
Global Moderator
Sr. Member
Posts: 291
Karma: +0/-0
Re: IRC with Turbomole
«
Reply #3 on:
August 12, 2011, 09:52:40 AM »
Contact the people at COSMOLogic. Maybe they can help you with the IRC.
Christof
Logged
Print
Pages: [
1
]
« previous
next »
TURBOMOLE Users Forum
»
Forum General
»
TURBOMOLE Forum General
»
IRC with Turbomole