unsure of how to attain difference densities with ricc2

[vspata0]

Hello,
  I would like to obtain difference densities using adc(2) or cc2 methods.  What I read in the manual says that I should see files that begin with cc1td-cc2 or similar but after I run a gradient calculation I don't see these files.  Do I have the files I need to calculate difference densities?  I will list what I see below.  I am wondering if the naming convention may have changed.  Any help is greatly appreciated.
Vince

adcp2-gs1d-ur-1a-000.cao   CCDFO--------5  CCl0o-1--1---5
adcp2-tm0f-1a-001.cao      CCDFO--------6  CCl0o-1--1---6
adcp2-tm0f-1a-002.cao      CCDFO--------7  CCl0o-1--1---7
adcp2-tm0f-1a-003.cao      CCDFO--------8  CCl0o-1--1---8
adcp2-tm0f-1a-004.cao      CCDFO--------9  CCl0o-1--1---9
adcp2-tm0f-1a-005.cao      CCfE0-1--1---1  CCLE0-1--1---1
adcp2-tm0f-1a-006.cao      CCfE0-1--1--10  CCLE0-1--1--10
adcp2-tm0f-1a-007.cao      CCfE0-1--1--11  CCLE0-1--1--11
adcp2-tm0f-1a-008.cao      CCfE0-1--1--12  CCLE0-1--1--12
adcp2-tm0f-1a-009.cao      CCfE0-1--1--13  CCLE0-1--1--13
adcp2-tm0f-1a-010.cao      CCfE0-1--1--14  CCLE0-1--1--14
adcp2-tm0f-1a-011.cao      CCfE0-1--1--15  CCLE0-1--1--15
adcp2-tm0f-1a-012.cao      CCfE0-1--1--16  CCLE0-1--1--16
adcp2-tm0f-1a-013.cao      CCfE0-1--1--17  CCLE0-1--1--17
adcp2-tm0f-1a-014.cao      CCfE0-1--1--18  CCLE0-1--1--18
adcp2-tm0f-1a-015.cao      CCfE0-1--1--19  CCLE0-1--1--19
adcp2-tm0f-1a-016.cao      CCfE0-1--1---2  CCLE0-1--1---2
adcp2-tm0f-1a-017.cao      CCfE0-1--1--20  CCLE0-1--1--20
adcp2-tm0f-1a-018.cao      CCfE0-1--1---3  CCLE0-1--1---3
adcp2-tm0f-1a-019.cao      CCfE0-1--1---4  CCLE0-1--1---4
adcp2-tm0f-1a-020.cao      CCfE0-1--1---5  CCLE0-1--1---5
adcp2-xs-1a-001-total.cao  CCfE0-1--1---6  CCLE0-1--1---6
adcp2-xs1d-ur-1a-001.cao   CCfE0-1--1---7  CCLE0-1--1---7
adcp2-xs1d-ur-1a-002.cao   CCfE0-1--1---8  CCLE0-1--1---8
adcp2-xs1d-ur-1a-003.cao   CCfE0-1--1---9  CCLE0-1--1---9
adcp2-xs1d-ur-1a-004.cao   CCFIJ--------0  CCO0--1--1---0
adcp2-xs1d-ur-1a-005.cao   CCFIJ--------1  CCO02-1--1---0
adcp2-xs1d-ur-1a-006.cao   CCFIJ-------10  CCRE0-1--1---1
adcp2-xs1d-ur-1a-007.cao   CCFIJ-------11  CCRE0-1--1--10
adcp2-xs1d-ur-1a-008.cao   CCFIJ-------12  CCRE0-1--1--11
adcp2-xs1d-ur-1a-009.cao   CCFIJ-------13  CCRE0-1--1--12
adcp2-xs1d-ur-1a-010.cao   CCFIJ-------14  CCRE0-1--1--13
adcp2-xs1d-ur-1a-011.cao   CCFIJ-------15  CCRE0-1--1--14
adcp2-xs1d-ur-1a-012.cao   CCFIJ-------16  CCRE0-1--1--15
adcp2-xs1d-ur-1a-013.cao   CCFIJ-------17  CCRE0-1--1--16
adcp2-xs1d-ur-1a-014.cao   CCFIJ-------18  CCRE0-1--1--17
adcp2-xs1d-ur-1a-015.cao   CCFIJ-------19  CCRE0-1--1--18
adcp2-xs1d-ur-1a-016.cao   CCFIJ--------2  CCRE0-1--1--19
adcp2-xs1d-ur-1a-017.cao   CCFIJ--------3  CCRE0-1--1---2
adcp2-xs1d-ur-1a-018.cao   CCFIJ--------4  CCRE0-1--1--20
adcp2-xs1d-ur-1a-019.cao   CCFIJ--------5  CCRE0-1--1---3
adcp2-xs1d-ur-1a-020.cao   CCFIJ--------6  CCRE0-1--1---4
auxbasis                   CCFIJ--------7  CCRE0-1--1---5
backup                     CCFIJ--------8  CCRE0-1--1---6
basis                      CCFIJ--------9  CCRE0-1--1---7
CCBX0-1--1---1             CCGDF--------0  CCRE0-1--1---8
CCBX0-1--1--10             CCGDF--------1  CCRE0-1--1---9
CCBX0-1--1--11             CCGDF-------10  CCx0o-1--1---0
CCBX0-1--1--12             CCGDF-------11  CCx0o-1--1---1
CCBX0-1--1--13             CCGDF-------12  CCx0o-1--1--10
CCBX0-1--1--14             CCGDF-------13  CCx0o-1--1--11
CCBX0-1--1--15             CCGDF-------14  CCx0o-1--1--12
CCBX0-1--1--16             CCGDF-------15  CCx0o-1--1--13
CCBX0-1--1--17             CCGDF-------16  CCx0o-1--1--14
CCBX0-1--1--18             CCGDF-------17  CCx0o-1--1--15
CCBX0-1--1--19             CCGDF-------18  CCx0o-1--1--16
CCBX0-1--1---2             CCGDF-------19  CCx0o-1--1--17
CCBX0-1--1--20             CCGDF--------2  CCx0o-1--1--18
CCBX0-1--1---3             CCGDF--------3  CCx0o-1--1--19
CCBX0-1--1---4             CCGDF--------4  CCx0o-1--1---2
CCBX0-1--1---5             CCGDF--------5  CCx0o-1--1---3
CCBX0-1--1---6             CCGDF--------6  CCx0o-1--1---4
CCBX0-1--1---7             CCGDF--------7  CCx0o-1--1---5
CCBX0-1--1---8             CCGDF--------8  CCx0o-1--1---6
CCBX0-1--1---9             CCGDF--------9  CCx0o-1--1---7
CCDFO--------0             CCl0o-1--1---0  CCx0o-1--1---8
CCDFO--------1             CCl0o-1--1---1  CCx0o-1--1---9
CCDFO-------10             CCl0o-1--1--10  control
CCDFO-------11             CCl0o-1--1--11  coord
CCDFO-------12             CCl0o-1--1--12  dscf.out
CCDFO-------13             CCl0o-1--1--13  energy
CCDFO-------14             CCl0o-1--1--14  exstates
CCDFO-------15             CCl0o-1--1--15  mos
CCDFO-------16             CCl0o-1--1--16  restart.cc
CCDFO-------17             CCl0o-1--1--17  ricc2.out
CCDFO-------18             CCl0o-1--1--18  runner
CCDFO-------19             CCl0o-1--1--19  statistics
CCDFO--------2             CCl0o-1--1---2  statistics.ricc2
CCDFO--------3             CCl0o-1--1---3  test_grad.out
CCDFO--------4             CCl0o-1--1---4

[antti_karttunen]

Hi,

The following slides by Mikael Johansson give an excellent overview on the calculation of difference densities:

http://www.csc.fi/english/csc/courses/archive/material/mol-ex-tm-2010/mol-ex-tm-2010-lecs.pdf

The slides discuss both TDDFT and the methods implemented in ricc2. In particular, slides 16 to 19 show how to obtain plt files that are analogous to ed.plt files produced by egrad. I haven't used adc(2), so I'm not completely sure about this, but to be it seems that you might not have all the necessary files yet.

Antti 

[Christof]

Hi,

the naming depends on the method you are using: in cc2 calculations it starts with cc2-..., in adc(2) calculations it starts with adc...
I think the files "adcp2-gs1d-ur-1a-000.cao  " and "adcp2-xs-1a-001-total.cao " might be the right files for the difference density.

Best regards,
Christof