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| harmonic_vibrational_frequencies_frequencies [2023/04/28 08:11] – startcmd also available as option. Text similar to lib/freq.registry doll | harmonic_vibrational_frequencies_frequencies [2024/12/05 14:06] (current) – readh and readf require a record according to freq.registry doll |
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| * **''FREQREC''=//record//** Save frequencies and normal modes to //record// (default 5400.2) This information is used, e.g., by the VSCF/VCI program. | * **''FREQREC''=//record//** Save frequencies and normal modes to //record// (default 5400.2) This information is used, e.g., by the VSCF/VCI program. |
| * **''TASKREC''=//record//** Save task information in numerical hessian calculation to the given record. This information is required for a restart of a numerical hessian calculation. By default, the information is saved on record 5500.2. | * **''TASKREC''=//record//** Save task information in numerical hessian calculation to the given record. This information is required for a restart of a numerical hessian calculation. By default, the information is saved on record 5500.2. |
| * **''READH''** Read hessian from default hessian record. | |
| * **''READH|START''=//record//** Use hessian from previously saved on //record//. If the hessian has been computed for the current method and geometry already, it is used by default. | * **''READH|START''=//record//** Use hessian from previously saved on //record//. If the hessian has been computed for the current method and geometry already, it is used by default. |
| * **''READF''** Read frequencies and normal modes from default record. | * **''READF''=//record//** Read frequencies and normal modes from previously saved on //record//.. |
| * **''READF''=//record//** Read hessian from previously saved on //record//.. | |
| * **''RESTART''** Attempt to restart a previous numerical frequency/hessian calculation using default task record. | * **''RESTART''** Attempt to restart a previous numerical frequency/hessian calculation using default task record. |
| * **''RESTART''=//record//** Attempt to restart a previous numerical frequency/hessian calculation using task record //record//. | * **''RESTART''=//record//** Attempt to restart a previous numerical frequency/hessian calculation using task record //record//. |
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| geometry={ | geometry={ |
| Q1 | X1 |
| B1,Q1,r1 | B1,X1,r1 |
| H1,Q1,r2,B1,90 | H1,X1,r2,B1,90 |
| B2,Q1,r1,H1,90,B1,180 | B2,X1,r1,H1,90,B1,180 |
| H2,Q1,r2,B1,90,H1,180 | H2,X1,r2,B1,90,H1,180 |
| H3,B1,r3,Q1,a1,H1,90 | H3,B1,r3,X1,a1,H1,90 |
| H4,B1,r3,Q1,a1,H1,-90 | H4,B1,r3,X1,a1,H1,-90 |
| H5,B2,r3,Q1,a1,H1,90 | H5,B2,r3,X1,a1,H1,90 |
| H6,B2,r3,Q1,a1,H1,-90} | H6,B2,r3,X1,a1,H1,-90} |
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