TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: pwzhou on July 23, 2012, 02:38:48 PM

Title: How to carry out spin-flip calculations with Turbomole 6.4
Post by: pwzhou on July 23, 2012, 02:38:48 PM

I wonder to know how to carry out spin-flip calculations with Turbomole 6.4?
I cannot find "spin-flip" option in define, thus I first setup a "ucis" calculation then modify the "$scfinstab ucis" to "$scfinstab spinflip", however, the escf exited with the following erros:

 SPECIFICATION INCORRECT:
 specify after $scfinstab:
 triplet or singlet or non-real or dynpol or
 polly or hyperpol or rpas or rpat or urpa or
 ciss or cist or ucis
 
 MODTRACE: no modules on stack

Title: Re: How to carry out spin-flip calculations with Turbomole 6.4
Post by: pwzhou on July 24, 2012, 02:03:58 PM

I'm sorry.

The error message occurres because the PBS script I used is Version 6.3, when changing to 6.4, it works.

So please ingore this post. Thanks.