[molpro-user] conical intersection search - cutting orbital rotation derivative contributions?

[Justyna Zurek]

Dear Molpro users,

I am trying to perform CAS(10,10) conical intersection search on a system with 210 electrons which is quite expensive. I was wondering if there is an option I could use to decrease the cost of calculation for example by cutting orbital rotation derivative contributions from CPMCSCF equations? Here is my input: 

{MULTI,
occ,110
closed,100
wf,210,1,0
state,2
weight,0,1
wf,210,1,0
CPMCSCF,NACM,2.1,1.1,accu=1.0d-7,record=5100.1
CPMCSCF,GRAD,2.1,spin=0,accu=1.0d-7,record=5101.1
CPMCSCF,GRAD,1.1,spin=0,accu=1.0d-7,record=5102.1}

{Force
SAMC,5101.1
CONICAL,6100.1,nodc}

{Force
SAMC,5102.1
CONICAL,6100.1,nodc}

optg,startcmd=multi

---

Best regards,

Justyna
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