TURBOMOLE Forum
Welcome, Guest. Please login or register.
September 08, 2010, 04:54:27 AM

Login with username, password and session length
Search:     Advanced search
1374 Posts in 495 Topics by 411 Members
Latest Member: shanisi
* Home Help Search Login Register
+  TURBOMOLE Forum
|-+  TURBOMOLE Modules
| |-+  Statpt
| | |-+  How to set up to use the calculated Hessian in transition state optimization?
« previous next »
Pages: [1] Print
Author Topic: How to set up to use the calculated Hessian in transition state optimization?  (Read 1887 times)
evgeniy
Full Member
***
Posts: 40


« on: December 14, 2009, 10:55:16 AM »

Dear All,

I have a short question. Waht is the proper option(s) to be present in the control file
for the previously calculated hessian to be used during transition state search.
Is it enough to have $hessian in the control file? What will happen if there
are in addition to  $hessian  file=hessian  also:

$forceinit on
   diag=default
$forceapprox    file=forceapprox
$hessapprox   file=hessapprox

specified. Well I suspect that in this case the exact (calculated) hessian will
be not used, given in the first step of transition state search there is the
message:

Approximate Hessian read from $hessapprox data section

Many thanks!
Best regards,
Evgeniy
Logged
Pages: [1] Print 
« previous next »
Jump to:  

Powered by MySQL Powered by PHP Powered by SMF 1.1.9 | SMF © 2006-2009, Simple Machines LLC Valid XHTML 1.0! Valid CSS!