kyoroski: 10月 2011

2011/10/18

[GAMESS] 1,3-dilithiopropyne (1,3-ジリチオプロピン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of 1,3-dilithiopropyne (1,3-ジリチオプロピン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -4.9604145102 2.6112470820 -0.0132957273
C 6.0 -3.7651447390 2.7252983110 -0.0098426375
C 6.0 -6.4171165747 2.4722712300 -0.0184543286
Li 3.0 -1.8538341282 2.9076687124 -0.0041167658
Li 3.0 -7.2671735540 4.1937176550 0.0021693910
H 1.0 -6.7575062888 1.9154553650 0.8610151238
H 1.0 -6.7540648557 1.9371796824 -0.9101504886
$END
to here -----

Results of geometrical optimization...
HOMO (-3.46 eV):

LUMO (-1.13 eV):

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/

2011/10/17

[GAMESS] 1,2-dilithioethane (1,2-ジリチオエタン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of 1,2-dilithioethane (1,2-ジリチオエタン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -4.9762960166 3.5276587499 -1.1504079186
C 6.0 -3.4643767348 3.5173523079 -1.1327334049
Li 3.0 -5.6391395134 5.3296125400 -1.1493895342
H 1.0 -5.3740827891 3.0138502093 -0.2695664121
H 1.0 -5.3539182657 3.0218149272 -2.0437146857
H 1.0 -3.0867511753 4.0234485425 -0.2395708126
H 1.0 -3.0665899623 4.0309097025 -2.0137213608
Li 3.0 -2.8015389484 1.7153962011 -1.1332415551
$END
to here -----

Results of geometrical optimization...
HOMO (-6.26 eV):

LUMO (-2.64 eV):

2011/10/14

[GAMESS] trilithioethene (トリリチオエテン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of trilithioethene (トリリチオエテン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.6116328041 3.6929445902 -1.1258147806
C 6.0 -1.2594356349 3.4525251974 0.1400774354
Li 3.0 -1.7930894175 5.4896368358 -1.7780190984
Li 3.0 -1.9523356490 2.2539417824 -2.3503932757
H 1.0 -1.0668951051 4.2656045843 0.8321203571
Li 3.0 -1.0780200345 1.6557753062 0.7921343413
$END
to here -----

Results of geometrical optimization...
HOMO (-2.15 eV):

LUMO (-1.58 eV):

2011/10/13

[GAMESS] 1,1-dilithioethene (1,1-ジリチオエテン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of 1,1-dilithioethene (1,1-ジリチオエテン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.3737844033 3.4819505192 -1.2407490058
C 6.0 -4.0572789257 3.5199252968 -1.0178172568
H 1.0 -5.9514313597 4.3950572779 -1.3385654209
H 1.0 -5.8991403305 2.5369134922 -1.3297106681
Li 3.0 -3.1269818645 5.1920888071 -0.8602844895
Li 3.0 -3.0355196035 1.9036110473 -0.8447966377
$END
to here -----

Results of geometrical optimization...
HOMO (-2.72 eV):

LUMO (-1.33 eV):

2011/10/12

[GAMESS] trilithiomethane (トリリチオメタン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of trilithiomethane (トリリチオメタン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -2.2723257371 1.9354035247 -0.6891283906
Li 3.0 -0.3524003512 1.9366023429 -0.6722442084
Li 3.0 -2.9120799442 3.7456050269 -0.6722442084
Li 3.0 -2.9239620435 1.0133594778 0.8638058964
H 1.0 -2.6285207597 1.4313992251 -1.5884371420
$END
to here -----

Results of geometrical optimization...
HOMO (-2.99 eV):

LUMO (-1.06 eV):

2011/10/07

[GAMESS] trans-1,2-dilithioethene (trans-1,2-ジリチオエテン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of trans-1,2-dilithioethene (trans-1,2-ジリチオエテン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -4.5240249274 3.5072662297 -1.0968541497
C 6.0 -3.2075194498 3.5452410073 -0.8739224007
Li 3.0 -5.5463146834 5.1232354219 -1.2699645903
H 1.0 -5.0498906436 2.5613121682 -1.1859021376
H 1.0 -2.6818292759 4.4901434080 -0.7849041384
Li 3.0 -2.1857601277 1.9289267578 -0.7009017816
$END
to here -----

Results of geometrical optimization...
HOMO (-2.94 eV):

LUMO (-0.87 eV):

2011/10/04

[GAMESS] tetralithiomethane (テトラリチオメタン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of tetralithiomethane (テトラリチオメタン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -2.0015039204 2.3186075318 -0.0053669276
Li 3.0 -0.0815785346 2.3198063501 0.0115172546
Li 3.0 -2.6412581276 4.1288090341 0.0115172546
Li 3.0 -2.6531402268 1.3965634849 1.5475673594
Li 3.0 -2.6285207597 1.4313992251 -1.5884371420
$END
to here -----

Results of geometrical optimization...
HOMO (-2.99 eV):

LUMO (-1.14 eV):