Re: QMMM ORCA Error

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Fri Mar 15 2019 - 10:54:43 CDT

I first used NewGTO before trying AddGTO, but I get the same error. Adding quotes around def2-TZVP also crashes the simulation.

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

________________________________
From: Gerard Rowe <GerardR_at_usca.edu>
Sent: Friday, March 15, 2019 8:47 AM
To: namd-l_at_ks.uiuc.edu; McGuire, Kelly
Subject: Re: QMMM ORCA Error

You probably want to use the NewGTO keyword here, unless you want functions from both SVP and TZVP. In either case, basis set names should be in quotes to get parsed properly.

________________________________
From: owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu> on behalf of McGuire, Kelly <mcg05004_at_byui.edu>
Sent: Thursday, March 14, 2019 2:50 AM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: QMMM ORCA Error

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

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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