EOM-CCSD sample input file and Dipole moments of Excited states


  • Guest -
7:46:18 AM PST - Wed, Jan 25th 2012
Hello,

I am new to NWChem, i am trying to setup a NWChem EOM-CCSD calculation. However i cant seem to figure out how to generate a proper sample input. Please note that I am also interested in generating the state dipole moment components for the excited states (as well as the transition dipole moments). Can some one please post a sample input file for water for example. Many thanks,

Forum Vet
11:33:14 AM PST - Wed, Jan 25th 2012
Please review the sample inputs in the TCE documentation at http://nwchemgit.github.io/index.php/TCE#Sample_input > there it lists one example for H2O, shown below.

Bert


START tce_h2o_eomcc
GEOMETRY UNITS BOHR
H    1.474611052297904   0.000000000000000   0.863401706825835

O    0.000000000000000   0.000000000000000  -0.215850436155089

H   -1.474611052297904   0.000000000000000   0.863401706825835
END
BASIS
* library sto-3g
END
SCF
SINGLET

RHF
END
TCE
CCSDT

DIPOLE

FREEZE CORE ATOMIC

NROOTS 1
END
TASK TCE ENERGY




Quote: Jan 25th 2:46 pm
Hello,

I am new to NWChem, i am trying to setup a NWChem EOM-CCSD calculation. However i cant seem to figure out how to generate a proper sample input. Please note that I am also interested in generating the state dipole moment components for the excited states (as well as the transition dipole moments). Can some one please post a sample input file for water for example. Many thanks,


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