Recent Topics - MRCC
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Wed, 03 Jun 2020 04:22:20 +0200en-gbADC(2) density matrix and transition density matrix - by: Edums
https://mrcc.hu/index.php/forum/general-questions/202-adc-2-density-matrix-and-transition-density-matrix#908
https://mrcc.hu/index.php/forum/general-questions/202-adc-2-density-matrix-and-transition-density-matrix#908
is there any way to compute a population analysis using the density matrix and the transition density matrix in ADC(2)? Choosing dens =1 or 2, nsing=2, and calc=ADC(2) give errors. Thanks a lot!

This is my input:

and the error message:

The version of MRCC is February 2020. Thanks!]]>General QuestionsSat, 30 May 2020 07:57:56 +0200property calculation via Dirac interface - by: yanmeiyu
https://mrcc.hu/index.php/forum/running-mrcc/201-property-calculation-via-dirac-interface#903
https://mrcc.hu/index.php/forum/running-mrcc/201-property-calculation-via-dirac-interface#903
I would like to know if mrcc can do property calculation for a general operator via Dirac interface. I tried a calculation. The output seemingly showed that mrcc did not calculate the property as I asked for. Is it true or did I do anything wrong? I attached my dirac and mrcc output, thank you very much!

]]>Running MRCCTue, 19 May 2020 17:10:25 +0200Feed in ORCA gbw file as initial guess for CCSDT calculations - by: duanchenru
https://mrcc.hu/index.php/forum/running-mrcc/189-feed-in-orca-gbw-file-as-initial-guess-for-ccsdt-calculations#830
https://mrcc.hu/index.php/forum/running-mrcc/189-feed-in-orca-gbw-file-as-initial-guess-for-ccsdt-calculations#830
I have two questions regarding the CCSDT calculations in MRCC.

1) I am wondering if it is possible to start a CCSDT calculation from the gbw file of a HF/CCSD calculation done in ORCA? I would like my calculations from ORCA and MRCC have the same reference wave function to start with.

2) With the current input (I attach my output file below), the CCSD(T) and CCSDT calculations will be performed even though the CCSD calculation is not converged. How could I change the input such that it will stop after finding the lower level calculation fails to converge?