From NWChem
Viewed 2949 times, With a total of 5 Posts
|
|
|
Just Got Here
Threads 2
Posts 3
|
|
| 10:25:49 AM PST - Wed, Nov 20th 2013 |
|
Dear all,
I've again a problem with the OCCUP keyword:
I want to do a rt-TDDFT calculation for an excited molecule. Therefore I use the following (shortened) input-file:
title "Cu oxo TD-B3LYP excitation"
echo
scratch_dir /tmp/Nwchem
memory total 2500 mb
start Cu_oxo
geometry "system" units angstroms nocenter noautoz noautosym
Cu -1.37626700 -0.00002100 -0.00022800
[...]
H -2.85367600 -1.70711100 1.06158200
end
basis
* library cc-pvdz file /pc2work/anlu/nwchem-6.3-src.2013-05-28/src/basis/libraries/
end
charge 2
dplot
TITLE CU
vectors "CU_ground.movecs"
LimitXYZ
-8.0 8.0 100
-8.0 8.0 100
-8.0 8.0 100
spin total
gaussian
output Dichte_ref_groundstate.cube
end
dft
odft
xc b3lyp
mult 1
maxiter 400
vectors input atomic output "CU_ground.movecs"
end
## Compute ground state of the system
task dft energy
task dplot
unset dft:*
OCCUP
72 72
1.0 1.0 #Orbital 1
1.0 1.0
1.0 1.0
1.0 1.0
1.0 1.0 #Orbital 5
[...]
1.0 1.0 #Orbital 60
1.0 1.0
1.0 1.0
0.070086937 1.0
1.0 1.0
1.0 1.0 # 65
1.0 1.0
1.0 1.0
0.940028887 1.0
1.0 1.0
1.0 1.0 #Orbital 70
0.929913062 0.0
0.062511272 0.0
end
dft
odft
xc b3lyp
mult 1
maxiter 400
vectors input "CU_ground.movecs" output "Cu_oxo.movecs"
noscf
end
task dft energy
unset dplot:*
dplot
TITLE CU
LimitXYZ
-8.0 8.0 100
-8.0 8.0 100
-8.0 8.0 100
spin total
gaussian
end
rt_tddft
tmax 300.0
dt 0.2
load vectors "Cu_oxo.movecs"
print *
visualization
tstart 0.0 # start visualization at this time
tend 299.8 # stop visualization at this time
dplot # post-process density matrices into cube files after propagation
end
end
task dft rt_tddft
(The basic idea is to calculate the groundstate and occupy higher orbitals with the OCCUP-keyword afterwards. This is done in a noSCF calculation. The output for the rt-TDDFT calculation is then:
Open shell propagation
----------------------
Initial state: Imported open shell MO eigenvectors
--------------------------------------------------
Vector Occupation Eigenvalue [au]
--------------------------------------------
1 1.00 -3.23392348E+02
2 1.00 -3.23392345E+02
[...]
63 0.07 -6.22068371E-01
64 1.00 -6.06523644E-01
65 1.00 -6.06305144E-01
66 1.00 -5.77292864E-01
67 1.00 -5.76451052E-01
68 0.94 -5.55072444E-01
69 1.00 -5.52763761E-01
70 1.00 -5.23793842E-01
71 0.93 -4.04032406E-01
72 0.06 -3.96755861E-01
73 0.00 -2.56850444E-01
[...]
Vector Occupation Eigenvalue [au]
--------------------------------------------
1 1.00 -3.23392348E+02
2 1.00 -3.23392345E+02
[...]
Integral file = /tmp/Nwchem/Cu_oxo.aoints.0
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 0 Max. records in file = 2526
No. of bits per label = 16 No. of bits per value = 64
#quartets = 2.284D+07 #integrals = 5.884D+08 #direct = 1.1% #cached = 98.9%
Grid_pts file = /tmp/Nwchem/Cu_oxo.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 39 Max. recs in file = 2219
<rt_tddft>: 0.00000 ### Propagation started ###
<rt_tddft>: 0.00000 ### Checks passed ###
<rt_tddft>: 0.00000 ### Saved density matrix snapshot ###
<rt_tddft>: 0.00000 2.587733604000E+003 # CPU time
<rt_tddft>: 0.00000 1.597777275029E+003 # Enuc
<rt_tddft>: 0.00000 -8.437766477621E+003 # Ecore
<rt_tddft>: 0.00000 3.233989488196E+003 # Ecoul
<rt_tddft>: 0.00000 -2.062673754170E+002 # Exc(1)
<rt_tddft>: 0.00000 0.000000000000E+000 # Exc(2)
<rt_tddft>: 0.00000 -3.812267089813E+003 # Etot
<rt_tddft>: 0.00000 1.615626388229E-008 # Eadded
<rt_tddft>: 0.00000 -7.000000000000E+001 # Charge [system] (alpha spin)
<rt_tddft>: 0.00000 -7.000000000000E+001 # Charge [system] (beta spin)
<rt_tddft>: 0.00000 -1.400000000000E+002 # Charge [system] (total spin)
<rt_tddft>: 0.00000 [...] all lower Orbitals nearly 1.0, Orbital 70: 9.999999551251E-001
Orbital 71: 1.603641419205E-007
# MO Occupations (alpha spin)
[...]
I'm focusing on the occupation of the 71th orbital: rt-TDDFT seems to read the correct occupation (0.93) from the file. I expect to have nearly the same occupation for the timestep t=0. But as you can see in the output the occupation decreased from 0.93 to 1.603641419205E-007 - why? Furthermore if I subtract the written charge density for the timestep t=0 from the charge density of the groundstate there are NO differences in the cubefiles (not even in the last digit).
Can you tell me what I did wrong? Or is rt-TDDFT not able to work together with the OCCUP-keyword?
Thank you very much for help :-)
Andreas
|
|
|
-
Lopata Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
|
Just Got Here
Threads 0
Posts 3
|
|
| 6:28:24 PM PST - Wed, Nov 27th 2013 |
|
Hi Andreas,
RT-TDDFT has not been tested to use occup, but it *might* work.
After doing a noscf occup, and using these vectors to start propagation (with no external electric field), you should see a strange strongly oscillating dipole moment, as you slingshot away from the non-ground state initial condition. If you don't use occup (or alternatively just fill up as in the ground state) you should see no dipole oscillations. This tells you that you are indeed pulling in the manually occup'd movecs. Whether or not the resulting dynamics are what you think is something else.
I suspect that the printed movecs might also be incorrect as they are projected onto the initial condition rather than the true ground state.
Email me and we can do some simple tests: klopata AT lsu DOT edu
Ken
|
|
|
|
|
|
Just Got Here
Threads 0
Posts 1
|
|
| 8:13:48 AM PDT - Tue, Mar 17th 2015 |
|
Dear all,
I'm having the same problem (I'm using NWChem 6.3), that is: after a dft calculation I would like to change the occupation of some molecular orbitals and to start a real-time tddft run from the new density matrix "prepared" by changing the occupations.
Is this problem solved in the latest version of NWChem?
I'm copying below my input file.
Thanks for helping,
Silvio Pipolo
memory total 60000 mb
title "glycine oscillations "
echo
scratch_dir ./scratch
permanent_dir ./perm
start glycine
geometry "system" units angstroms nocenter noautoz noautosym
N -1.42928993 0.53588866 0.16209488
C 0.00942352 0.36933896 0.35615339
C 0.63280074 -0.51910412 -0.70437903
O -0.17821196 -1.55581092 -1.03380996
O 1.73878613 -0.37908690 -1.17319014
H 0.30721968 -2.07822587 -1.69971857
H 0.30592455 -0.06898761 1.32949131
H 0.50584431 1.34035573 0.28276602
H -1.88943346 -0.37006702 0.21938048
H -1.80706357 1.10969910 0.91321162
end
set geometry "system"
basis
* library 6-31G*
end
dft
xc b3lyp
vectors output "gly.movecs"
end
task dft energy
OCCUP
21
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
0.0
1.0
end
dft
xc b3lyp
noscf # do not relax the electron density
vectors input "gly.movecs" output "gly-mod.movecs"
end
task dft energy
rt_tddft
tmax 2000.0
dt 0.2
print dipole field energy convergence moocc
load vectors "gly-mod.movecs"
end
task dft rt_tddft
|
|
|
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Gets Around
Threads 4
Posts 152
|
|
| 10:53:08 AM PDT - Tue, Mar 17th 2015 |
|
Hi Silvio,
This should work. Here's a small closed shell example that works:
echo
start water
geometry "system" units angstroms nocenter noautoz noautosym
O 0.00000000 -0.00001441 -0.34824012
H -0.00000000 0.76001092 -0.93285191
H 0.00000000 -0.75999650 -0.93290797
end
set geometry "system"
basis
* library 6-31G
end
occup
6 0
2.0
2.0
2.0
2.0
1.0
1.0
end
dft
xc b3lyp
vectors output occup1.mos
end
task dft
dft
xc b3lyp
vectors input occup1.mos
noscf
end
task dft
unset rt_tddft:*
rt_tddft
load vectors occup1.mos
tmax 200.0
dt 0.2
nrestarts 0
tag "kickx"
print dipole
field "kick"
type delta
polarization x
max 0.001
end
excite "system" with "kick"
end
task dft rt_tddft
Here's an occup example for an open shell:
occup
6 6
1 1
1 1
1 1
1 1
1 0
0 1
end
Let us know or email me directly at niri.govind@pnnl.gov if there are any issues.
Best,
Niri Govind
|
|
|
-
Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Gets Around
Threads 4
Posts 152
|
|
| 11:11:13 AM PDT - Tue, Mar 17th 2015 |
|
Hi Silvio,
I think the problem in your case is in your occup block. See my example.
Best,
-Niri
|
|
|
|
|
|
Clicked A Few Times
Threads 5
Posts 10
|
|
| 8:56:42 AM PDT - Mon, Jun 22nd 2015 |
|
Hi,
sorry to interrupt.But I want to ask if your dplot is working in RT_TDDFT?
Mine do not read dplot block for rt_tddft calculation.
Thanks
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
