Spin scaled MP2; custom RI bases?

Posted by Grigory Shamov on November 02, 2009 at 01:11:38:

Hello,

I've just started to use MOLCAS 7.4. Could you please advice me on the following newbie questions?

1) I've tried to use a custom basis set file with MOLCAS -- it worked. Now, how do I provide and specify a custom RI basis corresponding to that orbital bases?

2) It looks like that the MBPT2 module can compute spin-scaled MP2 energies (in some cases it even prints something about scaled oppsite spin etc.). But, somehow I didn't find in the module's online documentation how to control it. So, could you please tell whether it is possible to use SCS-MP2 with the MBPT2 module, and if yes, how to specify it in the input?

Thank you very much!

--
Regards,
Grigory Shamov,
University of Manitoba

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Re: Spin scaled MP2; custom RI bases? Francesco Aquilante 14:50:23 11/04/09 (0)

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: Hello, : I've just started to use MOLCAS 7.4. Could you please advice me on the following newbie questions? : 1) I've tried to use a custom basis set file with MOLCAS -- it worked. Now, how do I provide and specify a custom RI basis corresponding to that orbital bases? : 2) It looks like that the MBPT2 module can compute spin-scaled MP2 energies (in some cases it even prints something about scaled oppsite spin etc.). But, somehow I didn't find in the module's online documentation how to control it. So, could you please tell whether it is possible to use SCS-MP2 with the MBPT2 module, and if yes, how to specify it in the input? : Thank you very much! : : -- : Regards, : Grigory Shamov, : University of Manitoba

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