Normal modes

.github/CHANGELOG.md

@@ -7,14 +7,15 @@
 * Add `bmax` CLI argument for max. bond length (920202b)
 * Add `com` and `exitcom` CLI argument for `gui:0` and on-exit command sequences, respectively
 * Add `colors` CLI argument for colorscheme (#29)
-* Python integration (#28, see https://github.com/aligfellow/xyzrender)
+* Python integration (#28, see https://github.com/aligfellow/xyzrender, #35)
 
 ### Improvements
 * New colors by @iribirii (#2, #13, #15, #29)
 * Remove case sensitivity of xyz file inputs (#9)
 * Add CLI option to disable centering of molecules (#14)
 * Disable default rotation wrt inertia axis for z-matrix input and add a CLI option to force it (#14)
 * Read molecules from the standard input
+* Show infrared intensities and mode masses
 * Improve data structures and code readability
 
 ### Fixes
@@ -27,7 +28,7 @@
 ### Coming in the next version:
 * extended xyz (#16, #17)
 * high-symmetry determination bugs (#21)
-* how to build on mac
+* how to build on mac (#34)
 
 **Full Changelog**: https://github.com/briling/v/compare/v2.0...v3.0rc5
 

mol/Cat1_2_CfA_Cf0.com

@@ -0,0 +1,93 @@
+%nprocs=36
+%mem=36000MB
+%chk=Cat1_TSOA_CfA_Cf0_IRCf.chk
+# IRC=(forward,maxpoints=100,recalc=50,calcfc,maxcycle=40,tight,cartesian,lqa,stepsize=30) pbe1pbe/gen pseudo=read empiricaldispersion=gd3bj
+
+Cat1_TSOA_CfA_Cf0_IRCf
+
+0 2  
+C     0.226025    -1.199781    -0.990960
+C     0.906590    -0.472939    -1.988097
+C     2.257942    -0.694406    -2.200195
+C     2.968596    -1.672907    -1.482188
+C     2.248169    -2.471870    -0.588012
+C     0.889059    -2.269669    -0.361212
+H     0.379547     0.293085    -2.559998
+H     2.785251    -0.086750    -2.942078
+C     4.446304    -1.841789    -1.667876
+H     4.787385    -2.830132    -1.328000
+H     4.741661    -1.722257    -2.721249
+H     5.002351    -1.084775    -1.086998
+H     2.761867    -3.277266    -0.054314
+H     0.340645    -2.921081     0.323299
+I    -2.037543    -1.508522    -1.237956
+Br    -1.946028    -0.099408     2.507149
+Ni    -0.602652    -0.078248     0.529733
+N    -0.470662     1.792281    -0.313301
+C    -1.487198     2.510389    -0.812804
+C    -1.236484     3.709338    -1.493919
+C     0.066821     4.162311    -1.632043
+C     1.099058     3.438328    -1.045717
+C     0.790607     2.256396    -0.374024
+C     1.803856     1.488673     0.388765
+C     3.158586     1.821489     0.386982
+C     4.018133     1.112129     1.217212
+C     3.498983     0.117259     2.032990
+C     2.131723    -0.182462     1.977209
+N     1.325664     0.487645     1.143077
+C    -2.880605     2.019969    -0.610393
+H    -2.075207     4.275871    -1.901568
+H     0.278964     5.090782    -2.166796
+H     2.123397     3.805062    -1.090897
+H     3.539767     2.620991    -0.246727
+H     5.084504     1.347853     1.237592
+H     4.139887    -0.439316     2.718728
+C     1.538455    -1.243996     2.840080
+H    -2.976069     1.542219     0.377073
+H    -3.135418     1.257681    -1.361965
+H    -3.596833     2.847581    -0.697515
+H     1.437159    -2.181022     2.271773
+H     0.527381    -0.953267     3.163553
+H     2.176065    -1.441619     3.711776
+
+-Ni -Zn -Br -I 0
+Def2TZVP
+****
+-C -H -N -O -F -Cl 0
+Def2SVP
+****
+
+-Ni -Zn -Br -I 0
+Def2TZVP
+
+--Link1--
+%nprocs=36
+%mem=36000MB
+%chk=Cat1_TSOA_CfA_Cf0_IRCf.chk
+#p pbe1pbe/gen opt=(nolinear,maxstep=20) pseudo=read empiricaldispersion=gd3bj freq=noraman geom=check guess=read
+
+Cat1_TSOA_CfA_Cf0_IRCf
+
+0 2
+
+-Ni -Zn -Br -I 0
+Def2TZVP
+****
+-C -H -N -O -F -Cl 0
+Def2SVP
+****
+
+-Ni -Zn -Br -I 0
+Def2TZVP
+
+--Link1--
+%nprocs=36
+%mem=36000MB
+%chk=Cat1_TSOA_CfA_Cf0_IRCf.chk
+#p m06/Def2TZVP scrf=(smd,solvent=1,4-Dioxane) geom=check guess=read
+
+Cat1_TSOA_CfA_Cf0_IRCf
+
+0 2
+
+