From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Thu Mar 14 2019 - 01:50:24 CDT

I am trying to add a triple zeta basis to my copper atom only for my QMMM with NAMD and ORCA, but keep getting this error:

[file orca_main/maininp2.cpp, line 766]: Error: Number of NGauss expected in AddNewGTOs

Here is my code:

qmConfigLine "!RI BP86 def2-SVP def2/J Grid5 NoFinalGrid PAL8"
qmConfigLine "!EnGrad NormalSCF"
qmConfigLine "%%output PrintLevel Mini Print\[ P_Mulliken \] 1 Print\[P_AtCharges_M\] 1 end"
qmConfigLine "%%basis AddGTO Cu def2-TZVP end end"
qmConfigLine "%%scf maxiter 500 shift shift 0.1 erroff 0 end damp fac 0.80 erroff 0.001 end"

Probably a syntax error, but I am following the format of the ORCA manual for AddGTO.

Kelly L. McGuire

PhD Candidate


Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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