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