Chemcraft hints:  

 

1) The right mouse button rotates the molecule, or translates it if Shift is pressed, or rotates the "camera" if Ctrl is pressed.  

2) Left-click to select an atom, right-click to deselect all atoms.

3)Double left-click on an atom to alter its type, label and the style of label:

 

4) Double left-click on a bond to alter its type (e.g. to make it dotted), label and the style of label.

 

5) Double right-click on an atom to alter its style (color, size, etc).

 

6) Double right-click on a bond to alter its style (color, size, etc).

 

7) Left-click on a parameter designation (line, arc) to drag it on the image.

 

8) Left-click on the edge of a parameter designation (line, arc) to alter its size and orientation:  

 

9) Right-click on a parameter designation (line, arc) to alter its style (color, width, etc).

 

10) Pressing Num5 places the center of molecule rotation into the center of coordinates of selected atoms or of the whole molecule, if no atom is selected:  

 

11) Pressing Space moves the molecule into the center of image.

 

12) Pressing Enter rotates the molecule to be best viewed.

 

13) Pressing Ctrl+D toggles on/off the dragging mode, in which you can drag atoms or groups of atoms on the molecule's image:  

 

14) While an atom is dragged, it can be moved in Z direction (in parallel with the view axis) via Num2/Num8 keys or buttons at the right panel:  

 

15) While a radical fragment is dragged, it can be rotated or moved in Z direction via Num1-Num6 keys; Num7/Num9 keys alter the length of the bond connecting it with outer molecule. The right panel duplicate these keys:  

 

16) To add/remove a bond, select 2 atoms via left-click and press Ctrl+B.

 

17) In some cases, it is necessary to add or remove bonds in molecule to drag the required groups of atoms:  

 

18) To dock two groups of atoms (two molecules), select 2 hydrogen or dummy atoms belonging each of the group and choose "Edit/Unite two groups".  

 

19) If a radical fragment is copied from one site to another, the atom in it connected with the outer molecule must be selected firstly:  

 

20) When using Chemcraft with Gaussian, typing #P in input files is recommended.  

 

21) To examine the value of a distance, select 2 respective atoms via left-click: the value will be shown in the textbox at the bottom of the main window.

 

22) To examine the value of an angle or a dihedral, select 3 or 4 respective atoms via left-click: the value will be shown in the textbox at the bottom of the main window.

 

23) To alter a bond length, select 2 respective atoms, enter the new bond length in the textbox at the bottom and press the "Set" button near it:  

 

24) To alter an angle or a dihedral in the molecule, select 3 or 4 respective atoms, enter the new value in the textbox at the bottom and press the "Set" button near it.

 

25) When altering a geometrical parameter, you can choose whether the coordinates of groups of atoms should be modified symmetrically or not:  

 

26) Menu items "Edit/Add atom" and "Edit/Add fragment" allow new molecules to be built from individual atoms or molecular fragments.

 

27) Menu item "Edit/Insert dummy atom into center of selected" places a dummy atom into the coordinates center of selected atoms.

 

28) Menu item "Edit/Set principal axes" computes the moment of inertia tensor and sets the axes according to its eigenvectors.

 

29) If Chemcraft incorrectly identifies bonds in your molecule, choose “Tools/Chemcraft incorrectly…”.

 

30) In Coord mode, pressing "Paste" twice automatically switches to Image mode.

 

31) Pressing Ctrl+R reloads the last opened file.

 

32) One of the most useful features of Chemcraft is the utility for setting a symmetry point group of the molecule:  

33) The option “Tools/Simple utilities/calculate occupancies by energies” can be used for quick computation of relative energies (e.g. to find the energy of ionization).

 

35) The option “Tools/Scripts/Generate Gaussian batch file” provides a very convenient way of running multiple jobs.

 

36) The option “Tools/Create animation/Build animated…” can be used for obtaining any animated gif file, not only related to molecules.

 

37) Chemcraft can quickly compute the energies of reactions for a row of homologues. This utility is evoked via “Tools/Simple utilities/Calculate the energy of a reaction” menu item, then the button “Auto fill form”. When using this tool, the user iteratively chooses a series of output files in "open file" dialog box, and Chemcraft automatically extracts the optimized energy from each output file, and then the reaction energies are computed. Note that Chemcraft extracts the energy from the optimization step with minimum energy, and this energy can be slightly lower than the final energy from the last optimization step:


 

The "Tools/Simpe utilities/Calculate occupancies by energies" menu item provides even a more easy way of comparing energies of several molecules (e.g. to get the ionization energy).

38) You can quickly select a group of atoms (for example, to delete them) with the "Expand selection" button (at the right-top position of the main window):

 

  One more advice is to simply read the names of all menu items (including submenus) of the Chemcraft main window. These menu items have long and descriptive names, e.g. “Insert dummy atom into center of selected atoms”, “Move coordinate center to selected atom”, “Release all current captions to supplement the captions with new ones”, “Calculate the energy of e reaction”, “Modify multiply Gaussian input files”, “Build animated gif from a set of bitmap/jpeg files”, etc.

 

 

 

Back