Molcas Forum

phillip

Member

Registered: 2018-06-18

Posts: 2

[SOLVED] relativistic cc basis gives Gateway iAngMx errors

Dear Molcas community,
i am currently trying to run a calculation on a metal complex containing iron and germanium and would like to use cc-pVTZ-DK with the DKH hamiltonian. Both with OpenMolcas from Gitlab and Molcas 8.2 the calculations fail with

There is an error somewhere in the input!
iAngMx.lt.0

in the gateway. Here is my input

&gateway                                                                                                                                                                                                                                     
* this is a symlink to the real input geometry (just because of the path length)                                                                                                                                                             
* the real geometry is the optimised DFT geometry in ethanenitrile                                                                                                                                                                           
  coord=/home/mi24ris/ShortLinks/H2ySSGeThiol4_DFT_OPT.xyz                                                                                                                                                                                   
  basis=cc-pVTZ-DK                                                                                                                                                                                                                           
  rf-input                                                                                                                                                                                                                                   
    pcm-model                                                                                                                                                                                                                                
    solvent                                                                                                                                                                                                                                  
    acetonitrile
  end of rf-input
&seward
  R02O
&scf
  charge=0
  zspin=0
&grid_it
  all
  name="rhf"

If i switch to cc-pVDZ or ANO basises everything works fine. But cc-pVDZ-DK gives the same error again. I can not see any obvious reason for this as this seems to be related to angular momentum of basis functions? Does anyone have a hint?

Thanks in advance and best regards
Phillip

Last edited by phillip (2018-06-18 13:46:40)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] relativistic cc basis gives Gateway iAngMx errors

The CC-PV*Z-DK files are wrong, they should have the primitives and contractions in the labels, i.e.,

/H.cc-pVTZ-DK....

should be

/H.cc-pVTZ-DK.Dunning.5s2p1d.3s2p1d.

and so on

phillip

Member

Registered: 2018-06-18

Posts: 2

Re: [SOLVED] relativistic cc basis gives Gateway iAngMx errors

Thank you Ignacio, this was indeed the problem.