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| {{{ The CC program of Fan Wang: |
The CC program of Fan Wang. Please refer the following papers for basic theory: |
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| }}} | 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). |
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3. [[Electronic states of IBr+ from IBr as reference]] |
CCSD and EOM-CCSD
Contents
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.
2. EOM-CC