Two patches for ECCE/Gaussian 09

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ECCE doesn't always play well with Gaussian 09.

Two of the issues that have been bugging me are:
1. ECCE doesn't import the output from frequency calculations done with G09
2. When using NoSymm, ECCE has issues importing a range of properties, including the geometry trace

I've posted instructions for how to address these issues at http://verahill.blogspot.com.au/2013/12/536-briefly-getting-ecce-to-work-with.html and http://verahill.blogspot.com.au/2014/02/550-briefly-getting-ecce-to-work-with.html

The corresponding patches are
--- a/ecce-v7.0/scripts/parsers/gaussian-03.vib
+++ b/ecce-v7.0/scripts/parsers/gaussian-03.vib
@@ -274,7 +274,7 @@ sub read3ModeBlock {
     @IRintenstemp = (0.0, 0.0, 0.0);
     @ramantemp = (0.0, 0.0, 0.0);
     while (<STDIN>)  {
-      if (/Atom AN/) {
+      if (/Atom\s*AN/) {
         last;
       } elsif (/Frequencies/) {
 #       get the frequencies
@@ -312,7 +312,7 @@ sub read3ModeBlock {
     @IRintenstemp = (0.0);
     @ramantemp = (0.0);
     while (<STDIN>)  {
-      if (/Atom AN/) {
+      if (/Atom\s*AN/) {
         last;
       } elsif (/Frequencies/) {
 #       get the frequencies
-- 


and
diff --git a/ecce-v7.0/scripts/parsers/gaussian-03.desc b/ecce-v7.0/scripts/parsers/gaussian-03.desc
index a4ca4fc..98588e6 100755
--- a/ecce-v7.0/scripts/parsers/gaussian-03.desc
+++ b/ecce-v7.0/scripts/parsers/gaussian-03.desc
@@ -29,6 +29,14 @@ Frequency=all
 End=--------------------------------------
 [END]
 
+[GEOMTRACE]
+Script=gaussian-03.geomtrace
+Begin=Z-Matrix orientation\:
+Skip=5
+Frequency=all
+End=--------------------------------------
+[END]
+
 [GEOMTRACE1]
 Script=gaussian-03.geomtrace-input
 Begin=Input orientation\:
-- 


  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Ohlincha,

Thanks for posting the patches. At the moment the effort around ECCE is very small, but I will ping Gary Black about this, and see what he can do.

Best wishes, Huub

Gets Around
Threads 2
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Thanks Andy and Huub. I went ahead and updated the two gaussian-03 scripts to fix the Gaussian 09 issues you were having Andy. We don't have access to Gaussian any longer within EMSL so any help with that code definitely has to come from our outside user community. There are now new binary and source code downloads for ECCE 7.0 with these fixes. I also updated the "what's new" box on our ECCE home page. But, it's minor enough that I'm not going to send out an announcment to our user mailing list.

Cheers,
Gary

Gets Around
Threads 16
Posts 115
Gary, I've emailed you the other patches now:
  • ECCE now shows the energy gradients for the last structure in an optimisation
  • A range of exchange-correlation functionals have been added for G09
  • A range of exchange, correlation and exchange-correlation functionals have been added for NWChem
  • There are now implicit solvation options for G09 jobs (PCM, IPCM, CPCM, SMD)
  • Cartesian option for G09

Those who are on the fence over whether they think they'll be able to make their own improvements to the code to improve interopability with e.g. gaussian can look at the two example patches above -- typically only very, very minor changes are required to get things rolling.


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