Revision: 20148
http://sourceforge.net/p/jmol/code/20148
Author: hansonr
Date: 2014-11-28 21:23:13 +0000 (Fri, 28 Nov 2014)
Log Message:
-----------
Added Paths:
-----------
trunk/Jmol-datafiles/gamess/wh6.gms.txt
trunk/Jmol-datafiles/zmatrix/CH3CH3.orc.txt
trunk/Jmol-datafiles/zmatrix/CH3CH3.pqs.txt
trunk/Jmol-datafiles/zmatrix/ch3ch3.gau.txt
trunk/Jmol-datafiles/zmatrix/nwchem.txt
trunk/Jmol-datafiles/zmatrix/wh6.adf.txt
trunk/Jmol-datafiles/zmatrix/wh6.jag.txt
trunk/Jmol-datafiles/zmatrix/wh6.qc.txt
Removed Paths:
-------------
trunk/Jmol-datafiles/gamess/README.txt
Deleted: trunk/Jmol-datafiles/gamess/README.txt
===================================================================
--- trunk/Jmol-datafiles/gamess/README.txt 2014-11-28 21:19:35 UTC (rev
20147)
+++ trunk/Jmol-datafiles/gamess/README.txt 2014-11-28 21:23:13 UTC (rev
20148)
@@ -1,8 +0,0 @@
-Full documentation of GAMESS is available at:
-
-http://www.msg.ameslab.gov/GAMESS/GAMESS.html
-
-This input.pdf is the input file specification.
-
-Miguel
-2005 02 09
Added: trunk/Jmol-datafiles/gamess/wh6.gms.txt
===================================================================
--- trunk/Jmol-datafiles/gamess/wh6.gms.txt (rev 0)
+++ trunk/Jmol-datafiles/gamess/wh6.gms.txt 2014-11-28 21:23:13 UTC (rev
20148)
@@ -0,0 +1,19 @@
+ !
+ ! GAMESS input from NBOPro6
+ !
+ ! WH6
+ !
+ $CONTRL SCFTYP=RHF RUNTYP=ENERGY $END
+ $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
+ $DATA
+ WH6
+ C1
+ H 1. 0.787788 1.364432 -0.337400
+ W 74. -0.000001 0.000001 -0.036515
+ H 1. 0.787727 -1.364456 -0.337447
+ H 1. -1.575529 0.000041 -0.337392
+ H 1. 0.486900 0.843240 1.238119
+ H 1. 0.486862 -0.843306 1.238089
+ H 1. -0.973710 0.000000 1.238124
+ $END
+ $NBO file=wh6 archive $END
Property changes on: trunk/Jmol-datafiles/gamess/wh6.gms.txt
___________________________________________________________________
Added: svn:mime-type
## -0,0 +1 ##
+text/plain
\ No newline at end of property
Added: trunk/Jmol-datafiles/zmatrix/CH3CH3.orc.txt
===================================================================
--- trunk/Jmol-datafiles/zmatrix/CH3CH3.orc.txt (rev 0)
+++ trunk/Jmol-datafiles/zmatrix/CH3CH3.orc.txt 2014-11-28 21:23:13 UTC (rev
20148)
@@ -0,0 +1,39 @@
+ #
+ # ORCA input from NBOPro6
+ #
+ # CH3CH3
+ #
+ %method
+ method hf
+ end
+
+ %scf
+ hftyp uhf
+ end
+
+ %basis
+ basis 6-31G*
+ end
+
+ %maxcore 1000
+
+ %coords
+ Ctyp XYZ
+ Charge 0
+ Mult 1
+ Units Angs
+ coords
+ H 0.000000 1.027662 -1.133333
+ C 0.000000 0.000000 -0.770000
+ C 0.000000 0.000000 0.770000
+ H 0.000000 -1.027662 1.133333
+ H 0.889981 -0.513831 -1.133333
+ H -0.889981 -0.513831 -1.133333
+ H 0.889981 0.513831 1.133333
+ H -0.889981 0.513831 1.133334
+ end
+ end
+
+ %nbo
+ archive file=CH3CH3
+ end
Property changes on: trunk/Jmol-datafiles/zmatrix/CH3CH3.orc.txt
___________________________________________________________________
Added: svn:mime-type
## -0,0 +1 ##
+text/plain
\ No newline at end of property
Added: trunk/Jmol-datafiles/zmatrix/CH3CH3.pqs.txt
===================================================================
--- trunk/Jmol-datafiles/zmatrix/CH3CH3.pqs.txt (rev 0)
+++ trunk/Jmol-datafiles/zmatrix/CH3CH3.pqs.txt 2014-11-28 21:23:13 UTC (rev
20148)
@@ -0,0 +1,14 @@
+ TEXT= PQS input from NBOPro6: CH3CH3
+ GEOM=PQS CHARGE=0 MULT=1
+ H 0.000000 1.027662 -1.133333
+ C 0.000000 0.000000 -0.770000
+ C 0.000000 0.000000 0.770000
+ H 0.000000 -1.027662 1.133333
+ H 0.889981 -0.513831 -1.133333
+ H -0.889981 -0.513831 -1.133333
+ H 0.889981 0.513831 1.133333
+ H -0.889981 0.513831 1.133334
+ BASIS=6-31G*
+ SCF dftp=b3lyp
+ NBO archive file=CH3CH3
+
Property changes on: trunk/Jmol-datafiles/zmatrix/CH3CH3.pqs.txt
___________________________________________________________________
Added: svn:mime-type
## -0,0 +1 ##
+text/plain
\ No newline at end of property
Added: trunk/Jmol-datafiles/zmatrix/ch3ch3.gau.txt
===================================================================
--- trunk/Jmol-datafiles/zmatrix/ch3ch3.gau.txt (rev 0)
+++ trunk/Jmol-datafiles/zmatrix/ch3ch3.gau.txt 2014-11-28 21:23:13 UTC (rev
20148)
@@ -0,0 +1,19 @@
+ %mem=1GB
+ #N B3LYP/6-311++G** POP=NBO6Read
+ EXTERNAL="c:\g09w\gaunbo6.bat"
+
+ CH3CH3
+
+ 0 1
+ H
+ C 1 1.0900
+ C 2 1.5400 1 109.4712
+ H 3 1.0900 2 109.4712 1 180.0000
+ H 3 1.0900 2 109.4712 1 60.0000
+ H 2 1.0900 3 109.4712 5 180.0000
+ H 2 1.0900 3 109.4712 5 300.0000
+ H 3 1.0900 2 109.4712 7 180.0000
+
+ $NBO file=ch3ch3 archive $END
+
+
Property changes on: trunk/Jmol-datafiles/zmatrix/ch3ch3.gau.txt
___________________________________________________________________
Added: svn:mime-type
## -0,0 +1 ##
+text/plain
\ No newline at end of property
Added: trunk/Jmol-datafiles/zmatrix/nwchem.txt
===================================================================
--- trunk/Jmol-datafiles/zmatrix/nwchem.txt (rev 0)
+++ trunk/Jmol-datafiles/zmatrix/nwchem.txt 2014-11-28 21:23:13 UTC (rev
20148)
@@ -0,0 +1,27 @@
+start h2o_freq
+charge 1
+geometry units angstroms
+ O 0.0 0.0 0.0
+ H 0.0 0.0 1.0
+ H 0.0 1.0 0.0
+end
+basis
+ H library sto-3g
+ O library sto-3g
+end
+scf
+ uhf; doublet
+ print low
+end
+title "H2O+ : STO-3G UHF geometry optimization"
+task scf optimize
+basis
+ H library 6-31g**
+ O library 6-31g**
+end
+title "H2O+ : 6-31g** UMP2 geometry optimization"
+task mp2 optimize
+mp2; print none; end
+scf; print none; end
+title "H2O+ : 6-31g** UMP2 frequencies"
+task mp2 freq
\ No newline at end of file
Property changes on: trunk/Jmol-datafiles/zmatrix/nwchem.txt
___________________________________________________________________
Added: svn:mime-type
## -0,0 +1 ##
+text/plain
\ No newline at end of property
Added: trunk/Jmol-datafiles/zmatrix/wh6.adf.txt
===================================================================
--- trunk/Jmol-datafiles/zmatrix/wh6.adf.txt (rev 0)
+++ trunk/Jmol-datafiles/zmatrix/wh6.adf.txt 2014-11-28 21:23:13 UTC (rev
20148)
@@ -0,0 +1,49 @@
+ TITLE WH6
+
+ COMMENTS
+ ADF input from NBOPro6
+ END
+
+ UNITS
+ length angstrom
+ END
+ ATOMS cartesian
+ H 0.787788 1.364432 -0.337400
+ W -0.000001 0.000001 -0.036515
+ H 0.787727 -1.364456 -0.337447
+ H -1.575529 0.000041 -0.337392
+ H 0.486900 0.843240 1.238119
+ H 0.486862 -0.843306 1.238089
+ H -0.973710 0.000000 1.238124
+ END
+
+ SYMMETRY NOSYMM
+ CHARGE 0 0
+ UNRESTRICTED
+ INTEGRATION 6.0
+
+ GEOMETRY
+ Iterations 100
+ converge E=0.001 Grad=0.001 Rad 0.01 Angle 0.5
+ END
+ SCF
+ Iterations 1000
+ converge 0.000001
+ END
+
+ BASIS
+ Type TZ2P
+ Core small
+ END
+
+ XC
+ GGA PW91
+ END
+
+ NOPRINT frag sfo
+
+ NBO
+ archive file=wh6
+ END
+
+ ENDINPUT
Property changes on: trunk/Jmol-datafiles/zmatrix/wh6.adf.txt
___________________________________________________________________
Added: svn:mime-type
## -0,0 +1 ##
+text/plain
\ No newline at end of property
Added: trunk/Jmol-datafiles/zmatrix/wh6.jag.txt
===================================================================
--- trunk/Jmol-datafiles/zmatrix/wh6.jag.txt (rev 0)
+++ trunk/Jmol-datafiles/zmatrix/wh6.jag.txt 2014-11-28 21:23:13 UTC (rev
20148)
@@ -0,0 +1,26 @@
+ ------------------------
+ JAGUAR input from NBOPro6
+ WH6
+ ------------------------
+
+ &gen
+ dftname=b3lyp
+ igeopt=0
+ molchg=0
+ multip=1
+ basis=6-31G*
+ &
+
+ &zmat
+ H 0.787788 1.364432 -0.337400
+ W -0.000001 0.000001 -0.036515
+ H 0.787727 -1.364456 -0.337447
+ H -1.575529 0.000041 -0.337392
+ H 0.486900 0.843240 1.238119
+ H 0.486862 -0.843306 1.238089
+ H -0.973710 0.000000 1.238124
+ &
+
+ &nbo
+ archive file=wh6
+ &
Property changes on: trunk/Jmol-datafiles/zmatrix/wh6.jag.txt
___________________________________________________________________
Added: svn:mime-type
## -0,0 +1 ##
+text/plain
\ No newline at end of property
Added: trunk/Jmol-datafiles/zmatrix/wh6.qc.txt
===================================================================
--- trunk/Jmol-datafiles/zmatrix/wh6.qc.txt (rev 0)
+++ trunk/Jmol-datafiles/zmatrix/wh6.qc.txt 2014-11-28 21:23:13 UTC (rev
20148)
@@ -0,0 +1,25 @@
+ $comment
+ Q-CHEM input from NBOPro6: WH6
+ $end
+
+ $molecule
+ 0 1
+ H 0.787788 1.364432 -0.337400
+ W -0.000001 0.000001 -0.036515
+ H 0.787727 -1.364456 -0.337447
+ H -1.575529 0.000041 -0.337392
+ H 0.486900 0.843240 1.238119
+ H 0.486862 -0.843306 1.238089
+ H -0.973710 0.000000 1.238124
+ $end
+
+ $rem
+ EXCHANGE HF
+ CORRELATION NONE
+ BASIS 6-31G*
+ NBO
+ $end
+
+ $nbo
+ archive file=wh6
+ $end
Property changes on: trunk/Jmol-datafiles/zmatrix/wh6.qc.txt
___________________________________________________________________
Added: svn:mime-type
## -0,0 +1 ##
+text/plain
\ No newline at end of property
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