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Pages: 1

#1 2017-02-11 12:32:22

yqzhang6518
Member
Registered: 2016-04-20
Posts: 11

XMS-CASPT2

How to use XMS-CASPT2 in the latest Molcas 8.1?  Thank you in advance!

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#2 2017-02-14 12:32:03

Alessio Valentini
Member
Registered: 2015-11-09
Posts: 6

Re: XMS-CASPT2

I usually use XMS keyword along with MULTI keyword, using the same arguments for both

&GATEWAY
...

&SEWARD
...

&RASSCF
...

&CASPT2
 MULTI =  2 1 2
 XMS = 2 1 2

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