Low lying excited states

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5 years 2 months ago #452 by mongepm
Does anybody know how to use mrcc calculations to the study of low lying excited states? Any insights into the keywords to use in the input and the way the results are printed out are welcome.

Thank you

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5 years 2 months ago #453 by kallay
Replied by kallay on topic Low lying excited states
Please look at the description of keywords calc, cialg, ciguess, dens, nstate, nsing, ntrip, and rest in the manual. See also the following test jobs in the MTEST directory for examples.

MINP_C2H4_6-31G_DF-CIS
MINP_CH3OH_aug-cc-pVDZ_DF-CIS_direct
MINP_CO2_cc-pVTZ_DF-CIS
MINP_CO2_cc-pVTZ_DF-CIS_direct
MINP_Ethylene_B1g_cc-pVDZ_LR-CCSD_Grad
MINP_Ethylene_B3u_cc-pVDZ_LR-CCSD_Grad
MINP_Ethylene_B3u_cc-pVDZ_LR-CCSD_TM
MINP_H2CO_aug-cc-pVTZ_DF-LR-CC2_NAF
MINP_H2CO_aug-cc-pVTZ_DF-LR-CC2_NAF_NO
MINP_H2CO_aug-cc-pVTZ_DF-LR-CC2_NAF_NO2
MINP_H2CO_aug-cc-pVTZ_DF-LR-CC2_NAF_NO3
MINP_H2O_aug-cc-pVDZ_ADC(2)
MINP_H2O_aug-cc-pVDZ_ADC(2)_TRIPLET
MINP_H2O_aug-cc-pVDZ_ADC(2)_TRIPLET_NO
MINP_H2O_aug-cc-pVDZ_CIS(D_Inf)
MINP_H2O_aug-cc-pVDZ_DF-LR-CC2
MINP_H2O_aug-cc-pVDZ_DF-LR-CC2_NAF
MINP_H2O_aug-cc-pVDZ_DF-LR-CC2_NAF_NO
MINP_H2O_aug-cc-pVDZ_DF-LR-CC2_NO
MINP_H2O_aug-cc-pVDZ_DF-LR-CC2_SINGLET_TRIPLET
MINP_H2O_aug-cc-pVDZ_DF-LR-CC2_SINGLET_TRIPLET
MINP_H2O_aug-cc-pVDZ_DF-LR-CC2_TRIPLET
MINP_H2O_aug-cc-pVTZ_ADC(2)_SINGLET_TRIPLET_NO
MINP_H2O_aug-cc-pVTZ_ADC(2)_SINGLET_TRIPLET_NO
MINP_H2O_aug-cc-pVTZ_DF-LR-CC2_SINGLET_TRIPLET_NO
MINP_H2O_aug-cc-pVTZ_DF-LR-CC2_SINGLET_TRIPLET_NO
MINP_H2O_cc-pVDZ_DF-CIS
MINP_H2O_cc-pVDZ_DF-CIS_TRIPLET
MINP_H2O_cc-pVDZ_LR-CCSD_A1
MINP_H2O_cc-pVDZ_LR-CCSD_A2
MINP_H2O_cc-pVDZ_LR-CCSD_B1
MINP_H2O_cc-pVDZ_LR-CCSD_B2
MINP_H2O_cc-pVDZ_LR-CCSD_nosym
MINP_H2O_cc-pVDZ_LR-CCSDT_A1
MINP_H2O_cc-pVDZ_LR-CCSDT_A2
MINP_H2O_cc-pVDZ_LR-CCSDT_B1
MINP_H2O_cc-pVDZ_LR-CCSDT_B2
MINP_H2O_cc-pVDZ_LR-CCSDT_nosym
MINP_H2O_STO-3G_DF-CIS
MINP_NH2_aug-cc-pVDZ_LR-CCSD_geomopt
MINP_O2_cc-pVDZ_LR-CCSD_ROHF_Grad
MINP_O2_cc-pVDZ_LR-CCSD_UHF_Grad

Best regards,
Mihaly Kallay
The following user(s) said Thank You: mongepm

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