[Molpro-user] Displaying output files with Molden - Molpro 2008.1
Jayashree
yfpjaya at gmail.com
Fri Sep 26 21:32:12 BST 2008
I currently have a precompiled binary of 2008.1 version, and I am unable to
open the <file>.molden with molden program. My input file contains -
put,molden,<file>.molden
and I see that the .molden file has been generated, but when I look in the
file, there are no coordinates, and all it has written is 'molpro variables'
with the variable values listed below it. Any suggestion would be of help.
My input file is as follows-
***,methane single point calculation
memory,128,m
file,2,methane.wf,new;
punch,methane.pun
gprint,basis
put,molden,methane.molden
basis=6-31g*
geomtype={zmat}
geometry={Angstrom;
C;
H1,C,H1C;
H2,C,H2C,H1,H2CH1;
H3,C,H3C,H2,H3CH2,H1,DIH3;
H4,C,H4C,H2,H4CH2,H1,DIH4}
H1C = 1.089000, H2C = 1.089000, H3C = 1.089000, H4C = 1.089000, \
H2CH1 = 109.471, H3CH2 = 109.471, H4CH2 = 109.471, \
DIH3 = 120.000, DIH4 = -120.000
hf
---
The molden file has the following leading lines-
[Molden Format]
[Molpro variables]
_NUMVAR= 597.0000000000000000
_PATCHLEVEL= 5.0000000000000000
_EV2006= 0.0367493088676916
_EV= 0.0367493253439418
_KJOULE= 0.0003808798324129
_KJOULE/MOL= 0.0003808798324129
_CM= 0.0000045563352673
_CM-1= 0.0000045563352673
_KCAL= 0.0015936011178156
_KCAL/MOL= 0.0015936011178156
_KELVIN2006= 0.0000031668288611
_KELVIN= 0.0000031668148208
etc....
Jayashree
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