CCL:G: G09: ONIOM error
- From: "Vera Cathrine"
<vera.cathrine{}yahoo.com>
- Subject: CCL:G: G09: ONIOM error
- Date: Fri, 9 Mar 2012 06:01:28 -0500
Sent to CCL by: "Vera Cathrine" [vera.cathrine||yahoo.com]
Dear CCLers.
I like to do an ONIOM(QM/MM) geometry optimization. I don't freeze any atom
during optimization. I start the model chemistry with oniom(blyp/3-21g:amber)
The optimization was terminated normally with this method. Then, to extend the
calculation to oniom(blyp/6-31g:amber) I build a new input file from out file of
previous calculation using Gaussview. All the set up is the same and I just want
to extend my basis set to a larger one. However I run into problem with missing
parameters as following:
Include all MM classes
Bondstretch undefined between atoms 599 600 C-OM [H,H] *
Bondstretch undefined between atoms 1002 1003 CM-HC [H,H] *
Bondstretch undefined between atoms 1002 1004 CM-HC [H,H] *
Bondstretch undefined between atoms 1914 1915 C1-OM [H,H] *
Bondstretch undefined between atoms 1914 1916 C1-CM [H,H] *
Bondstretch undefined between atoms 1916 1917 CM-HC [H,H] *
Bondstretch undefined between atoms 1918 1919 CM-HC [H,H] *
Bondstretch undefined between atoms 1925 1926 C-OM [H,H] *
Angle bend undefined between atoms 597 599 600 CA-C-OM [H,H,H] *
Angle bend undefined between atoms 600 599 602 OM-C-CA [H,H,H] *
Angle bend undefined between atoms 998 1000 1002 N-CT-CM [H,H,H] *
Angle bend undefined between atoms 1000 1002 1003 CT-CM-HC [H,H,H] *
Angle bend undefined between atoms 1000 1002 1004 CT-CM-HC [H,H,H] *
Angle bend undefined between atoms 1001 1000 1002 H1-CT-CM [H,H,H] *
Angle bend undefined between atoms 1002 1000 1006 CM-CT-C [H,H,L]
Angle bend undefined between atoms 1003 1002 1004 HC-CM-HC [H,H,H] *
Angle bend undefined between atoms 1914 1916 1917 C1-CM-HC [H,H,H] *
Angle bend undefined between atoms 1914 1916 1918 C1-CM-CM [H,H,H] *
Angle bend undefined between atoms 1915 1914 1916 OM-C1-CM [H,H,H] *
Angle bend undefined between atoms 1916 1918 1919 CM-CM-HC [H,H,H] *
Angle bend undefined between atoms 1917 1916 1918 HC-CM-CM [H,H,H] *
Angle bend undefined between atoms 1918 1920 1921 CM-CA-CA [H,H,H] *
Angle bend undefined between atoms 1918 1920 1929 CM-CA-CM [H,H,H] *
Angle bend undefined between atoms 1919 1918 1920 HC-CM-CA [H,H,H] *
Angle bend undefined between atoms 1921 1920 1929 CA-CA-CM [H,H,H] *
Angle bend undefined between atoms 1923 1925 1926 CA-C-OM [H,H,H] *
Angle bend undefined between atoms 1923 1925 1927 CA-C-CM [H,H,H] *
Angle bend undefined between atoms 1926 1925 1927 OM-C-CM [H,H,H] *
* These undefined terms cancel in the ONIOM expression.
MM function not complete
Error termination via Lnk1e in /usr/local/gaussian/g09/l101.exe at Fri Mar 9
10:57:34 2012.
I understand now that error shows some missing parameters. But my questions are
:
1-why I had no such a problem in my previous calculation? whtehr Gaussview
removes some parameters? I compared the input file and they are quite the same.
2-These missing parameter all are related to higher level, why Gaussian should
complain about them?
3-I have a proton which is bound to an atom in my QM layer but its distance with
connected atom (oxygen) increases during the first optimization. It seems that
this hydrogen is not bound to that oxygen any more but with a new atom. Should I
change the atom type for the second optimization? or should I keep the same atom
type?
I would appreciate any help.
Best wishes,
Vera