m06-l functional

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anna_
Posts: 1
Joined: 01 Jul 2020, 10:07
First name(s): Anna
Last name(s): Mauri
Affiliation: Karlsruhe Institute fur Technologie
Country: Germany

m06-l functional

Post by anna_ » 04 Nov 2020, 11:37

Dear Developer,

I would like to calculate SOC,quadratic response properties and phosphorescence on DFT level with m06-l functional but I did not find any keyword for this functional (or for any other Minnesota functional). Is it possible to build them with "Combine" keyword or use XCFun library?
The input is the following:
**DALTON INPUT
.DIRECT
.PARALLEL
.RUN RESPONSE
**INTEGRALS
.SPIN-ORBIT
**WAVE FUNCTIONS
.DFT
M06-L
*SCF INPUT
.MAX DIIS ITERATIONS
300
**RESPONSE
*QUADRATIC
.ECPHOS
.APROP
XDIPLEN
.APROP
YDIPLEN
.APROP
ZDIPLEN
.BPROP
X1SPNSCA
.BPROP
Y1SPNSCA
.BPROP
Z1SPNSCA
.ISPABC
0 1 1
.ROOTS
1
**END OF INPUT

Thank you

Best Regards,
Anna

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