Recent Changes - Search:

edit SideBar

Multi-reference Coupled-cluster Calculations

Main.Multi-referenceCoupled-clusterCalculations History

Hide minor edits - Show changes to markup

November 11, 2010, at 11:18 AM by Prochnow Jagau -
November 11, 2010, at 11:14 AM by Prochnow Jagau -
Changed lines 14-15 from:

Analytic gradients for geometry optimizations and dipole moments are available at the Mk-MRCCSD and Mk-MRCCSDT levels of theory.

to:

Analytic gradients for geometry optimizations and dipole moments are available at the Mk-MRCCSD and Mk-MRCCSDT levels of theory.

Harmonic vibrational frequencies can be evaluated at the Mk-MRCCSD level of theory via numerical differentiation of analytic gradients.

November 11, 2010, at 11:12 AM by Prochnow Jagau -
Changed lines 1-3 from:

A multi-reference coupled-cluster calculation using Mukherjee's ansatz (Mk-MRCC) is requested by the keyword

to:

A multireference coupled-cluster calculation using Mukherjee's ansatz (Mk-MRCC) is requested by the keyword

Changed lines 7-12 from:

and is available at the CCSD level. At the moment only the use of two reference determinants is permitted. The active orbitals in the CC treatment are either automatically defined (when using a TCSCF reference, core and active orbitals are then specified via the keywords CORE and ACTIVE) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.

For Mk-MRCC calculation, the use of RHF and TCSCF orbitals is currently possible.\\

to:

and is available at the Mk-MRCCSD, Mk-MRCCSD(T), and Mk-MRCCSDT level of theory. At the moment the use of a 2x2 CAS as reference space is permitted at the Mk-MRCCSD level of theory. For Mk-MRCCSD(T) and Mk-MRCCSDT, two closed-shell determinants can be used as reference. The active orbitals in the CC treatment are either automatically defined (when using a TCSCF or ROHF reference, core and active orbitals are then specified via the keywords CORE and ACTIVE or OCCUPATION, respectively) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.

For Mk-MRCC calculation, the use of RHF, UHF, ROHF, and TCSCF orbitals is currently possible.
Analytic gradients for geometry optimizations and dipole moments are available at the Mk-MRCCSD and Mk-MRCCSDT levels of theory.

April 16, 2009, at 04:34 PM by 134.93.196.219 -
Changed line 1 from:

A multi-reference coupled-cluster calculation using Mukherjee's ansatz is requested by the keyword\\

to:

A multi-reference coupled-cluster calculation using Mukherjee's ansatz (Mk-MRCC) is requested by the keyword\\

April 16, 2009, at 04:34 PM by 134.93.196.219 -
Changed lines 9-12 from:

core and active orbitals are then specified via the keywords CORE AND ACTIVE) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.

For the calculation RHF and TCSCF orbitals can be used.\\

to:

core and active orbitals are then specified via the keywords CORE and ACTIVE) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.

For Mk-MRCC calculation, the use of RHF and TCSCF orbitals is currently possible.\\

April 16, 2009, at 04:33 PM by 134.93.196.219 -
Changed line 9 from:

core and active orbitals are then specified via the keywords ```CORE“““ AND ```ACTIVE) or have to be specified in a %mrccinput''' section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.\\

to:

core and active orbitals are then specified via the keywords CORE AND ACTIVE) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.\\

April 16, 2009, at 04:33 PM by 134.93.196.219 -
Changed line 9 from:

core and active orbitals are then specified via the keywords ```CORE AND ```ACTIVE) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.\\

to:

core and active orbitals are then specified via the keywords ```CORE“““ AND ```ACTIVE) or have to be specified in a %mrccinput''' section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.\\

April 16, 2009, at 04:33 PM by 134.93.196.219 -
Changed line 9 from:

core and active orbitals are then specified via the keywords ```CORE AND ``ĄCTIVE) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.\\

to:

core and active orbitals are then specified via the keywords ```CORE AND ```ACTIVE) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.\\

April 16, 2009, at 04:32 PM by 134.93.196.219 -
Changed lines 8-10 from:

The active orbitals are either automatically defined (when using a TCSCF reference) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.

to:

The active orbitals in the CC treatment are either automatically defined (when using a TCSCF reference, core and active orbitals are then specified via the keywords ```CORE AND ``ĄCTIVE) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.

Deleted lines 12-14:

For TCSCF calculations the core and active orbitals have to be specified by the flags CORE and ACTIVE. \\

April 16, 2009, at 04:31 PM by 134.93.196.219 -
Changed lines 7-9 from:

and is available at the CCSD level of theory for CC_PROGRAM=ECC. At the moment two reference determinants can be used. The active orbitals have to be specified in a %mrccinput section, where the irrep and the position within the irrep have to be given in one line for each active orbital.

to:

and is available at the CCSD level. At the moment only the use of two reference determinants is permitted. The active orbitals are either automatically defined (when using a TCSCF reference) or have to be specified in a %mrccinput section (all other cases), where the irrep and the position within the irrep have to be given for each active orbital.

Changed line 14 from:

For TCSCF calculations the core and active orbitals have to be specified by the flags CORE and ACTIVE. The flag OCCUPATION has to be set to the occupation which is obtained by a RHF-SCF calculation.\\

to:

For TCSCF calculations the core and active orbitals have to be specified by the flags CORE and ACTIVE. \\

January 15, 2009, at 09:39 PM by MEH -
Added lines 1-18:

A multi-reference coupled-cluster calculation using Mukherjee's ansatz is requested by the keyword

MRCC=MK

and is available at the CCSD level of theory for CC_PROGRAM=ECC. At the moment two reference determinants can be used. The active orbitals have to be specified in a %mrccinput section, where the irrep and the position within the irrep have to be given in one line for each active orbital.

For the calculation RHF and TCSCF orbitals can be used.

For TCSCF calculations the core and active orbitals have to be specified by the flags CORE and ACTIVE. The flag OCCUPATION has to be set to the occupation which is obtained by a RHF-SCF calculation.

Examples

MRCC calculations

Edit - History - Print - Recent Changes - Search
Page last modified on November 11, 2010, at 11:18 AM
This page has been visited 4 times since December 2010.
CFOUR is partially supported by the U.S. National Science Foundation.