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Re: UMP2 GUESS=MIX from Gaussian03 = ??? IN PCGAMESS?

Igor Polyakov
polyakoviv@gmail.com

On Wed Aug 19 '09 10:52pm, Alex Maiorov wrote
---------------------------------------------
>Hi,
>there is a method in gaussian to
>optimize (to finde TS) in uhf mp2,
>so called UMP2.

>Can i do something like this in PCGAMESS?

>Thanks  

Hi,

As you can see from the "capabilities" page
    Wavefunction        RHF   UHF   ROHF   GVB   MCSCF
MP2 energy               cdp   cdp   cdp     -     cdm
MP2 gradient             cdp    -     -      -      -

UHF MP2 gradient is not currently available. Didn't check in the latest version though, but some time ago it was unavailable for sure. In general case TS search is conducted using this gradient so i suppose the answer to your question is no -u cannot "do something like this in PC GAMESS"

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