menu
play_for_work
visibility
navigation
perm_media
toc
Modal Header
A bunch of text
view_list
General
mode_edit
Build
swap_vertical_circle
I/O
dashboard
Cube Options
dashboard
Mapped Cube
view_list
General Options
View
Labels
Spacefill
Atoms
Bonds
Orbitals
Orbital Transparency
Center
Reset View
Coords
Information
Hybridization as percentage of p
view_list
Build Options
Start
Append
Return to View
Draw
Delete Atoms
Delete Bonds
Draw Bonds
Adjust Geometry
trending_flat
Movement Options
swap_vertical_circle
Input Output Options
Append
Load
Load Local
Server files
Construct Polymer
Save Menu
GvJs
Save as PNG
Vibrations
swap_vertical_circle
Options
Modes not loaded
Magnitude
Arrows
Pause
Play
Reset
swap_vertical_circle
Load
Server
Local
FCHK
Load
Molecule
Vibration
Load
A Molecule coordinate file must be loaded before a Vibration file
description
Browse
dashboard
Gaussian Cube Options
Transparency
On
Off
Iso value
Draw
Cube name
Iso value
Draw
Mapped Cube
description
Surface
description
Mapping
Iso
Color Palette
RGB
Red-Gray-Blue
Red-Blue
Blue Hues
Grayscale
Sepia
Range
High
Low
Transparency
On
Off
play_arrow
Load
Load the following Gaussian Cube file
Gaussian
Job Type
Method
Title
Link 0
General
Guess
NBO
Solvation
Add. Input
Energy
Optimization--->
Frequency
Opt + Freq
Type
Minimum
TS(Berny)
Optimize to a
Use RFO step
Never
Once
All
Read
Calculate Force Constants
Use tight convergence criteria
Default
Yes
No
Compute Raman
Compute VCD
Save Normal Modes
Compute ROA
Default
Yes
No
Read Incident Light Freqs
Skip diag. of full matrix
Anaharmonic Corrections
Compute projected frequencies
Method:
Ground State
Zindo
CIS
TD-SCF
100%
semi-empirical-->
Mechanics
Hartree-Fock
DFT...
UFF
dreiding
amber
Default Spin
Restricted
unrestricted
Restricted-Open
semi-emp stuff
PM6
PDDG
AM1
PM3
PM3MM
INDO
CNDO
DFT stuff
LSDA
BPV86
B3LYP
CAM-B3LYP
B3PW91
MPW1PW91
PBEPBE
Basis set:
aug
STO-3G
3-21G
6-31G
6-311G
cc-pVDZ
cc-pVTZ
cc-pVQZ
LanL2DZ
LanL2MB
SSD
DGDZVP
DGDZVP2
GEN
GENECP
def
+
++
*
**
(
d
2d
df
2df
3df
,
p
2p
3p
pd
2pd
3pd
)
Fitting set:
default
3-auto
DEF2SV
DEF2TZV
QZV
DGA1
DGA2
ASV
ATZ
Charge
Spin
Default
Singlets Only
Triplets Only
Singlets and Triplets
States
Don't Use
All Atoms
Untyped atoms
Uncharged atoms
QEq Charges
Use Sparse Matrices
Job Title
info_outline
Use Quadratically Convergent SCF
Yes
No
Additional Print
Yes
No
Write Connectivity
Yes
No
Ignore Symmetry
Yes
No
Compute Polarizabilities
Yes
No
Use MaxDisk =
Words
KB
KW
MB
MW
GB
GW
Default
Core Hamiltonian
Extended Huckel
Read checkpoint file
Read checkpoint file;otherwise generate
Type and Checkpoint Save
None
None Save NLMOs
None Save NBOs
None Save Mixture
Full NBO
Full NBO Save NLMOs
Full NBO Save NBO
Full NBO
NPA Only
Full NBA Save NLMOs
Full NBA Save NBO
Full NBA
Additional Keywords
label_outline
Download Gin
Load file
description
Browse
Save file
description
File name
play_for_work
XYZ
play_for_work
TXT
play_for_work
MCM
Smiles Input
Load
Formula Input
Load
Name Input
Load
Load a molecule from the following selection
Append to the molecule from the following selection
Load the following PDB
Construct polymer from the following
Length
Monomers
Sequence
Sequence
Output
Information
Formula =
info_outline