how to restart a lr-cc calculation?

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xjamesmao
Posts: 10
Joined: 04 Dec 2014, 21:07
First name(s): James
Last name(s): Mao
Affiliation: UTA
Country: United States

how to restart a lr-cc calculation?

Post by xjamesmao » 11 Aug 2017, 14:23

Dear all,

My lr-cc calculation died after running for 3 days. I really do not want to start it over again from the beginning. Is ther any way to restart the calculation from where it stopped? There are a lot of CC* files in the scratch folder. The most recent one is "CCINT3O", and the next one is "CCR_RHO2". So I guess it finished "CCR_RHO2" but died while working on "CCINT3O".

Below is my input file for your reference. Any suggestion will be greatly appreciated!
James

**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRAL
.DIPLEN
**WAVE FUNCTIONS
.CC
*CC INPUT
.CCS
.CC2
.CCSD
.NSYM
1
*CCEXCI
.NCCEXCI
3
*CCLRSD
.DIPOLE
**END OF DALTON INPUT

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