welcome: please sign in

Upload page content

You can upload content for the page named below. If you change the page name, you can also upload content for another page. If the page name is empty, we derive the page name from the file name.

File to load page content from
Page name
Comment
What is the Admin password?

location: Nto analyze

Natural transition orbital analyze from TDDFT/TDHF

Here is an example. The input file is named c2h4.inp. 

$COMPASS 
Title
 C2H4 Molecule test run, cc-pvqz 
Basis
 6-31G
Geometry
 C     .000000     .000000     .667480
 C     .000000     .000000    -.667480
 H     .000000     .922832    1.237695
 H     .000000    -.922832    1.237695
 H     .000000     .922832   -1.237695
 H     .000000    -.922832   -1.237695
End geometry
Group
 C(1)
Skeleton
$END

$xuanyuan
Direct
Schwartz
$end

$scf
RHF
Charge
 0
$end

# First TDDFT calculate 3 excited states. Notice, keyword "istore" is used to save wavefunction. 
$TDDFT
IMETHOD
 1
ISF
 0
ITDA
 0
IDIAG
 1
istore
 1
iexit
 3
AOKXC
MemJKOP
 2048
crit_e
1.d-4
$END

# Seconded TDDFT is used to carry out NTO analyze. Two states, namely the 1st and 3rd states are asked to perform NTO analyzes.
$TDDFT
ntoanalyze
 2
 1 3
$END

After the calculation is finished, two files name as "c2h4.nto1.molden" and "c2h4.nto2.molden" are generated that can be visualized by the program molden.