BSD Portsscience/gcp 2.3.2 FreeBSD
Geometrical Counter-Poise Correction
- System
- FreeBSD
- Repository
- FreeBSD ports
- Maintainer
- [email protected]
- License
- GPLv3
- Categories
- science
- Package size
- 150.3 KiB, 755.1 KiB installed
Description
The gCP (Geometrical Counter-Poise) correction method is a way to deal with the basis set superposition error (BSSE) in quantum chemical calculations.
The BSSE is a fundamental error that occurs in all practical electronic structure calculations that use finite basis sets. The gCP is a semi-empirical method that is much more efficient than the standard Boys-Bernardi counterpoise (BB-CP) correction, especially for geometry optimizations.
In the other systems
| System | Port | Version |
|---|---|---|
| FreeBSD | science/gcp | 2.3.2 |
| DragonFly | science/gcp | 2.3.2 |
Install
Binary package:
pkg install gcpFrom the ports tree:
cd /usr/ports/science/gcp/ && make install cleanTo depend on this port in another port's Makefile:
RUN_DEPENDS= gcp>0:science/gcpPackages
The version each package repository carries. “-” means the repository builds no package of it, “n/a” that there is no such repository.
| Repository | aarch64 | amd64 | armv6 | armv7 | i386 |
|---|---|---|---|---|---|
| FreeBSD:14:latest | 2.3.2 | 2.3.2 | - | 2.3.2 | 2.3.2 |
| FreeBSD:14:quarterly | 2.3.2 | 2.3.2 | n/a | 2.3.2 | 2.3.2 |
| FreeBSD:15:latest | 2.3.2 | 2.3.2 | n/a | 2.3.2 | 2.3.2 |
| FreeBSD:15:quarterly | 2.3.2 | 2.3.2 | n/a | n/a | n/a |
| FreeBSD:16:latest | 2.3.2 | 2.3.2 | n/a | n/a | n/a |
| FreeBSD:16:quarterly | n/a | n/a | n/a | n/a | n/a |
Dependencies
The Makefile names none itself; they come from USES and USE_*.
The full lists below include those, and their dependencies in turn.
Build dependencies 16
Run dependencies 8
No port depends on this one.
Configuration
No options to configure.
- USES
- fortran meson
- Service scripts
- none
Files
distinfo 3
| File | Size | SHA256 |
|---|---|---|
| grimme-lab-gcp-v2.3.2_GH0.tar.gz | 78121 | f8bb203c5af57e942c3f02967d1970b2fdcfcd2bb8fc60b999c8b4226324a730 |
| grimme-lab-mctc-lib-v0.2.0_GH0.tar.gz | 79860 | 4cd67dd9d9f0b757551470d66166603c6d28fedfaa883ef6f46e9257a4033ab6 |
| grimme-lab-mstore-v0.1.1_GH0.tar.gz | 217871 | 8a88979851558017361be653cf5b727118a972e6d2bd4ed839d9e5f12fa96c96 |
Commit history 0
No commits in the history this site was built from.