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location: ccsdso

CCSD and EOM-CCSD

Contents

  1. CCSD and EOM-CCSD
    1. Quick guides

The CC program of Fan Wang. Please refer the following papers for basic theory:

1. CC with SOC (2008): http://scitation.aip.org/content/aip/journal/jcp/129/6/10.1063/1.2968136

2. EOM-IP (2012): http://scitation.aip.org/content/aip/journal/jcp/136/17/10.1063/1.4704894

3. EOM-EA (2012): http://www.sciencedirect.com/science/article/pii/S0009261412002011

4. EOM-EE (2014): http://pubs.acs.org/doi/abs/10.1021/ct500854m

Note that in all calculations the reference must be a closed-shell RHF reference. The gradient has not been interfaced yet.

Initially documented by Zhendong Li (2015-12-07).

Quick guides

The following examples give the minimal inputs for starting CC and EOM-CC calculations.

1. CCSD and CCSD(T)

2. EOM-CC

3. Electronic states of IBr+ from IBr as reference