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\:
--
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