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
»
TURBOMOLE Modules
»
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
»
Printing overlap/fock matrix
« previous
next »
Print
Pages: [
1
]
Author
Topic: Printing overlap/fock matrix (Read 8940 times)
Molcasito
Newbie
Posts: 7
Karma: +0/-0
Printing overlap/fock matrix
«
on:
July 10, 2008, 09:50:29 AM »
Hello All turbomole users,
I wonder if there is any option to print out the overlap matrix
and/or the fock matrix after the DSCF calculation has converged.
I have found this message, about the LCAO from gopan on 13 Dec 07
but it was not answered and my question is very similar
I have seen within the properties menu you can print the trace
of the overlap matrix. But I wonder if I missed something
$properties
trace active
Many thanks,
Logged
christof.haettig
Global Moderator
Sr. Member
Posts: 291
Karma: +0/-0
Re: Printing overlap/fock matrix
«
Reply #1 on:
July 10, 2008, 11:00:13 PM »
In which basis would you like to see these matrices? For the MO basis both matrices are trivial after the SCF iterations are converged...
«
Last Edit: July 13, 2008, 09:54:44 PM by christof.haettig
»
Logged
Molcasito
Newbie
Posts: 7
Karma: +0/-0
Re: Printing overlap/fock matrix
«
Reply #2 on:
July 11, 2008, 09:07:36 AM »
Hello,
Yes, I would lke to see them, and my question is related to
any option for printing them directly, which I can not find in the manual.
Many thanks,
M.
Logged
Molcasito
Newbie
Posts: 7
Karma: +0/-0
Re: Printing overlap/fock matrix
«
Reply #3 on:
July 11, 2008, 04:20:57 PM »
Hello!
I have seen the following option
$scfdebug
debug 1
prints the fock matrix, for every SCF iteration
That is what I am looking for.....
Is any other hidden option, that I can use to print the overlap matrix as well.
Progressing...
M.
Logged
Print
Pages: [
1
]
« previous
next »
TURBOMOLE Users Forum
»
TURBOMOLE Modules
»
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
»
Printing overlap/fock matrix