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Describe the bug When atom n1 and n2 are present and ecp is present for n2, ECP is applied for both atoms even when using the n1 label. https://groups.google.com/g/nwchem-forum/c/fjCDTcYdRCE
Even when only atom n1 is present and ECP for n2 is given in input , the n2 ECP is applied to atom n1
To Reproduce Use the following input
geometry n1 0. 0. 0. end basis spherical n1 library sto-3g end ecp n2 library crenbl_ecp end dft; mult 2 ;end task dft
Expected behavior The correct output should report
No. of electrons : 7 Alpha electrons : 4 Beta electrons : 3
Instead, the current NWChem output is
No. of electrons : 5 Alpha electrons : 3 Beta electrons : 2
The text was updated successfully, but these errors were encountered:
fix for ECP assignment issue nwchemgit#1037
968205d
b82d0ce
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Describe the bug
When atom n1 and n2 are present and ecp is present for n2, ECP is applied for both atoms even when using the n1 label. https://groups.google.com/g/nwchem-forum/c/fjCDTcYdRCE
Even when only atom n1 is present and ECP for n2 is given in input , the n2 ECP is applied to atom n1
To Reproduce
Use the following input
Expected behavior
The correct output should report
Instead, the current NWChem output is
The text was updated successfully, but these errors were encountered: