CCSDt Active Space Truncation with MP2-FNOs

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7 months 3 days ago #1060 by nlk36701
Hello,

I would like to perform a CCSDt computation by generating MP2-FNOs and subsequently deleting the lowest occupied FNOs, in order to restrict the active space of only the T3 amplitudes. Is this possible? My current input doesn't seem to work. 

basis=aug-cc-pVTZ
calc=CCSDT
mem=15GB
ccprog=mrcc
ovirt=MP2
eps=0.90
verbosity=3

geom
H
O 1 R1
H 2 R1 1 A
R1=0.9575
A=104.51


Kind regards,

Nate

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7 months 3 days ago #1061 by kallay
Dear Nate,
Your geometry specification is not correct, you need a blank line after "H 2 R1 1 A".

Best regards,
Mihaly Kallay

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7 months 3 days ago #1062 by nlk36701
Apologies,


I do have the space in my input file.

When I pasted my input, I did not keep the space, as I did not yet understand that it was necessary.

Very respectfully,

Nate

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7 months 3 days ago #1063 by kallay
It is working with me. You should try to install the patches.

Best regards,
Mihaly Kallay

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