How can import ONEINT and ORDINT

Posted by Rolf Andernach on September 23, 2009 at 13:30:54:

Hi all,

I have a beginner's question concerning how to continue jobs. I'm doing CASSCF calculations on Thymine and I want to calculate different active spaces.

For the RASSCF run, I added the previously calculated INPORB:

&GATEWAY
...
&SEWARD
&RASSCF
Spin = 1
Frozen = 27
Inactive = 9
Nactel = 2 0 0
Ras2 = 2
CIroot = 2 2 1
LumOrb

Like this it works fine, but I haven't yet been able to leave &GATEWAY and &SEWARD out, that is: I wanted to skip the integral calculation by using the ONEINT and ORDINT files. But doing this Molcas just hangs up:

& RASSCF
....
LumOrb

What would a minimum input file look like, using aforementioned files?

Thanks a lot in advance!

Rolf

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Re: How can import ONEINT and ORDINT Valera Veryazov 11:01:42 9/28/09 (0)

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Comments:
: Hi all, : I have a beginner's question concerning how to continue jobs. I'm doing CASSCF calculations on Thymine and I want to calculate different active spaces. : For the RASSCF run, I added the previously calculated INPORB: : &GATEWAY : ... : &SEWARD : &RASSCF : Spin = 1 : Frozen = 27 : Inactive = 9 : Nactel = 2 0 0 : Ras2 = 2 : CIroot = 2 2 1 : LumOrb : Like this it works fine, but I haven't yet been able to leave &GATEWAY and &SEWARD out, that is: I wanted to skip the integral calculation by using the ONEINT and ORDINT files. But doing this Molcas just hangs up: : & RASSCF : .... : LumOrb : What would a minimum input file look like, using aforementioned files? : Thanks a lot in advance! : Rolf

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